掺杂维度和浓度调控的d掺杂的La:SrTiO3超晶格结构金属-绝缘体转变*李云1)† 鲁文建2)1) (韩山师范学院物理与电子工程学院, 潮州 521041)2) (中国科学院合肥物质科学研究院固体物理研究所, 合肥 230031)(2021 年4 月30日收到; 2021 年7 月3日收到修改稿)利用密度泛函理论计算, 本文系统研究了d掺杂的La:SrTiO3超晶格结构的电子性质随掺杂维度和掺杂浓度改变而变化的规律性. 该结构通过在SrTiO3等间距的单元层中掺入一定浓度的La来实现. 在25% La掺杂浓度下, 随着相邻掺杂层间距从1个单层增加到5个单层, 掺杂维度从三维过渡到二维, 超晶格从金属性变到绝缘体性, 并在带隙中产生局域态, 且该局域态呈现出电荷序、自旋序和轨道序. 这种金属-绝缘体转变是由于二维电子体系呈现出更强的关联性造成的. 而随着二维掺杂浓度提高到50%, 关联性降低, 体系变成金属性.关键词：二维掺杂, 强关联, 金属-绝缘体转变PACS：71.30.+h, 73.20.–r, 71.27.+a DOI: 10.7498/aps.70.202108301 引 言由于具有较强的电子关联性, 过渡金属氧化物经常展现出一些非凡的特性, 其晶格、电子和磁性构型与一些引人注目的物理性质存在着紧密的相关性[1]. 这些特性通常是电子电荷、自旋和轨道自由度与晶格微妙作用的结果[2,3]. 调控这些参数有可能产生丰富的电学性质, 有助于发展出有新特性的功能材料和器件[4,5]. 比如, 掺杂能调控材料内部的多个自由度, 如电荷、自旋、轨道占据等, 通过掺杂改变d轨道的填充度能诱导过渡金属氧化物实现金属-绝缘体转变、反铁磁-铁磁转变、普通导体-超导体转变等[1−3,5]. 这种调控手段和对应的性能已经在传感器、自旋电子器件、存储器等领域得到应用.电子体系的维度也是影响材料内部电子学特性的一个重要调控参数. 随着电子体系的维度降低, 如从三维变到二维, 电子间的关联作用变强并可能起主导作用[6]. 这可能导致电子体系呈现出整体有序性并使得体系进入非同于三维体系的新的相. 随着材料生长技术的进步, 制备二维电子体系已经比较容易实现, 如在异质界面体系或者二维掺杂体系. 最近几年在钙钛矿过渡金属氧化物界面体系的研究表明过渡金属氧化物异质结二维电子体系具备一些独特的性质[7−21], 如金属-绝缘体转变、磁性-非磁性转变、超导等. 为了研究过渡金属氧化物电学性质随着掺杂维度和掺杂浓度改变而变化的规律, 本文利用密度泛函理论计算研究了d掺杂(在一个单元层中掺杂La而其近邻层不掺杂)的La:SrTiO3超晶格结构的电子性质, 通过改变掺杂层的间距可实现从三维掺杂过渡到二维掺杂, 并通过改变掺杂浓度来改变二维电子的密度.* 教育部留学回国人员科研启动基金(批准号: [2015]-1098)资助的课题.† 通信作者. E-mail: liyunphy@© 2021 中国物理学会 Chinese Physical Society 计算结果表明, 调节这些参数可改变电子关联强度进而实现体系的金属-绝缘体转变.2 计算方法计算由VASP 程序包执行[22], 其中采用PBE 型广义梯度近似泛函(PBE-GGA)[23]和投影缀加平面波方法[24,25], 平面波截断动能为500 eV. Ti 3d 轨道局域性较强, 轨道中电子的在位库伦相互作用较强, 计算中采用Dudarev 的LSDA+U 方法近似描述[26]. 计算中Ti 3d 轨道电子的在位库伦相互作用能分别取U =0, 2.0, 3.0, 3.5, 3.7, 4.4, 5.0 eV 等数值, 将不同数值得到的基态电子态与实验测得的电子性质对比进而确定出合适的U 值. 图1展示了两种超晶格原胞结构, 即[Sr 0.75La 0.25TiO 3]1|[SrTiO 3]n (n = 1, 5)(简写为[SLTO]1|[STO]n ), 其中掺杂层中25%的Sr 原子被La 原子替代, 沿着[001]方向周期性重复, 面内周期为4 × 4. 相应地,采用4 × 4 × 4和4 × 4 × 2的Monkhost 型k 点网格在布里渊区中取样. 有限温度展宽采用Gaussian 方法, 其中s = 0.1 eV. 计算中所有原子都充分弛豫, 直到受力小于0.01 eV/Å.(a)(b)(c)图 1 (a) 超晶格结构面内4 × 4周期俯视图; (b) [SLTO]1|[STO]1侧视图; (c) [SLTO]1|[STO]5侧视图. 绿色球代表Sr 原子, 蓝色代表La 原子, 红色代表O 原子, Ti 原子在八面体中心Fig. 1. (a) Top view of the superlattices with in-plane 4 × 4unit cells; (b) side view of [SLTO]1|[STO]1; (c) side view of [SLTO]1|[STO]5. Green balls represent Sr atom, blue balls La atom, red balls O atom, Ti atoms are at the centre ofthe octahedrons.3 结果和讨论SrTiO 3导带底部态主要由Ti 3dt 2g (d xy , d yz ,d xz ) 轨道构成, 掺杂La 的价电子轨道5d6s 能级高于SrTiO 3中的Ti 3dt 2g 轨道能级, La 掺杂产生的电子全部进入Ti 3dt 2g 轨道能级. 计算中Ti 3d 轨道在位库伦相互作用能U 为可调参数, 本文通过比较计算结果与实验结果来确定U 的最佳数值.图2展示了两种典型的U 计算的结果. 如图2(a)和图2(b)所示, 在U = 2 eV 情况下, 费米能级穿过导带下部, 两种结构都为金属态. 在U = 3.7 eV 情况下, 如图2(c)和图2(d)所示, [SLTO]1|[STO]1仍然为金属态, 而[SLTO]1|[STO]5为绝缘态, 费米能级穿过带隙, 且在带隙里出现局域态. 计算表明当U < 3.5 eV 时两种体系都是金属态, 而当U ≥ 3.5 eV 时[SLTO]1|[STO]5才会展现为绝缘态基态. 实验中观察到[SLTO]1|[STO]1呈现金属性,而[SLTO]1|[STO]5的电阻温度曲线为绝缘态且光电导检测表明带隙内存在局域态. 又考虑了50%La 掺杂结果和带隙宽度等因素后, 确定在上述超晶格体系中U = 3.7 eV 的计算结果与实验结果吻合最好.为了澄清[SLTO]1|[STO]5带隙内局域态的性质, 图3(a)和图3(b)详细地展示了其能带结构和局域态对应的空间电荷分布. 带隙内的局域态出现在掺杂的SrO 层两侧的TiO 2层内, 掺杂电子局域在Ti 原子的3dt 2g 轨道内, 则这部分有局域电子占据的Ti 原子呈现+3价, 其他Ti 原子呈现+4价. 计算表明Ti 3+—O 键长大于Ti 4+—O 键长, 由于外延生长限制xy 面内的晶格常数, 这导致掺杂层的TiO 6八面体受到了xy 面内的压缩应力, 使得原来简并的d xy , d yz , d xz 三个轨道劈裂, 最终d xy 轨道略高于d xz 和d yz 轨道, 因而电子优先占据d xz 和d yz 轨道. 如图3(b)所示, 在掺杂SrO 层一侧掺杂电子分布在Ti d xz 轨道, 而在另一侧则分布在d yz 轨道. 通过对多种自旋构型的计算比较, 结果表明图3(b)所示的反铁磁自旋序具备更低的能量. 图3(c)展示了局域态所在的Ti 3+与近邻的6个O 原子的键长, 沿着y , z 方向键长明显大于x 方向, 这与电子占据Ti d xz 和d yz 轨道相吻合. 计算结果还表明Ti 3+与近邻的O 原子的键长也明显大于Ti 4+与近邻的O 原子的键长.从体掺杂的角度看, [SLTO]1|[STO]5结构中La 离子平均体密度为4.17%, 而[SLTO]1|[STO]1结构中La 离子平均体密度为12.5%, 似乎La 离子的体密度与上述金属绝缘体转变有关. 而Tokura等[27]和Okuda 等[28]的实验结果表明在STO 内La 离子体掺杂密度在1.5%—92%区间内体系都呈现金属态. 由此可知, 在STO 中均匀掺杂4.17%的La 会导致金属态. 而d 掺杂的[SLTO]1|[STO]5超晶格结构中La 离子平均体密度同为4.17%, 却呈现绝缘体性, 这意味着掺杂维度变化是导致上述金属绝缘体转变的决定因素. 图4展示了三维掺杂和二维掺杂情况下杂质离子层在空间中产生的电势分布示意图. 在[SLTO]1|[STO]1掺杂情况下,如图4(a), 相邻的杂质离子层较近, 其吸引势相互D O S(a1)-4-20Energy/eV24 /e V(a2)3210-1/e V(c2)3210-1D O S(c1)-4-20Energy/eV24 /e V(d2)3210-1/e V(b2)3210-1D O S(b1)-4-20Energy/eV24D O S(d1)-4-20Energy/eV24图 2 分自旋总态密度图和能带图 (a1), (a2) U = 2 eV, [SLTO]1|[STO]1; (b1), (b2) U = 2 eV, [SLTO]1|[STO]5; (c1), (c2) U =3.7 eV, [SLTO]1|[STO]1; (d1), (d2) U = 3.7 eV, [SLTO]1|[STO]5, 红色箭头所指为带隙内局域态. 图中红线为费米能级, 价带顶部设为能量零点. 态密度图中水平线上部为上自旋态密度, 下部为下自旋态密度Fig. 2. Spin-polarized total densities of states and band structures: (a1), (a2) U = 2 eV, [SLTO]1|[STO]1; (b1), (b2) U = 2 eV,[SLTO]1|[STO]5; (c1), (c2) U = 3.7 eV, [SLTO]1|[STO]1; (d1), (d2) U = 3.7 eV, [SLTO]1|[STO]5, the in-gap localized states are pointed out by the red arrow. The red lines are Fermi level, the top of valence band is set to be zero.dddd(b)(c)Ti 3+Ti 3+2.012.082.022.07Ti 4+Ti 3+2.062.07Ti 4+-11/e Vdfd 23图 3 (a) [SLTO]1|[STO]5能带结构图, 其中带隙内局域态为Ti d xz 和d yz 轨道态. 水平红色虚线为费米能级; (b) [SLTO]1|[STO]5带隙内局域态电荷空间分布, 局域态为Ti d xz 和d yz 轨道态, 上下箭头代表自旋方向; (c)掺杂层局部结构和Ti 3+O 6八面体键长, 沿着y 和z 方向Ti 3+—O 键较长Fig. 3. (a) Band structure of [SLTO]1|[STO]5, in which the in-gap states mainly consist of Ti d xz and d yz orbitals; (b) charge distri-bution of the in-gap states, the charge is mainly localized at Ti d xz and d yz orbitals. The arrows represent spin directions; (c) local structure of the doped layer and bond lengths of Ti 3+—O bonds of the Ti 3+O 6 octehedron.重叠较大, 最终在空间产生较为平缓的势. 而在[SLTO]1|[STO]5掺杂情况下, 如图4(b)所示, 相邻的杂质离子层较远, 其吸引势重叠小, 最终在掺杂层形成势阱, 该势阱束缚了电子在垂直掺杂面方向的运动, 结果电子只能在掺杂层内运动. 通常,电子系统的能量取决于电子在邻近格点间跳跃的动能和电子间排斥势能的总和, 关联性强弱大致取决于电子间排斥势能与电子动能的比值, 比值越大则关联性越强. 相比三维掺杂, 二维掺杂情况下电子在杂质离子层的势阱中运动, 在垂直方向运动受限制, 允许电子跳跃的近邻格点变少, 总动能变小,电子运动关联性变强. 二维体系情况下, 若体系呈现金属态, 即电子可在近邻格点巡游, 则动能较低,但存在两个电子同时占据同一个Ti 原子3d 轨道的几率, 由于Ti 3d 轨道上存在较大的在位库伦排斥能, 这会导致较大的电子间排斥势能, 体系的总能量可能因此更高. 若体系呈现绝缘态, 带隙内局域态电子不能在近邻格点巡游, 则动能较大, 但避免了两个电子同时占据同一个Ti 原子3d 轨道引起的较大的在位库伦排斥能, 这降低了电子间排斥势能, 体系的总能量可能因此更低. 这意味着在同样的在位库伦排斥能情况下, 相比三维电子体系,二维电子体系具有更小的动能, 即更强的关联性,更容易变为绝缘态. 上述计算中得到的SrTiO 3中层状25% La 掺杂导致的金属-绝缘体转变正是电子维度降低导致关联性增强的一个实例.此外, 二维电子的密度也影响着体系关联性.从平均场的角度看, 二维电子体系的电子间排斥势能正比于n 1/2(n 为二维电子密度), 动能正比与n ,则电子间排斥势能与动能比值约为n –1/2[29]. 这意味随着二维掺杂浓度的提高, 关联性会变弱, 体系有可能从绝缘态变为金属态. 实验研究[16]和本文的计算都验证了这一点, 图5所示的态密度和能带结构表明当二维La 掺杂的掺杂浓度为50%时上述超晶格结构呈现金属态.D O S(a)-4-20Energy/eV24 /e V(b)3210-1图 5 50% La 掺杂的[SLTO]1|[STO]5总态密度图(a)和能带结构图(b), 红线为费米能级Fig. 5. Total density of states (a) and band structure (b) of [SLTO]1|[STO]5 with 50% La doping in the doping layer.4 结 论本文利用第一性原理计算研究了d 掺杂的La:SrTiO 3中掺杂维度和浓度变化引起的金属绝缘体转变. 在La 掺杂浓度为25%情况下, 随着掺杂层间隔增加, 即掺杂维度从三维过渡到二维, 体系从金属态过渡到绝缘体态. 二维掺杂在SrTiO 3带隙内产生了局域态, 并且局域态呈现出一定的电荷序、反铁磁自旋序和轨道序. 分析表明, 局域态的电子是由二维体系情况下关联性增强引起的. 此外, 二维掺杂的电子密度也影响着体系的状态, 在二维La 掺杂的结构中掺杂浓度为50%时, 体系又呈现金属态. 本文的研究结果加深了对于过渡金属氧化物中电子关联性与其维度和浓度关系的认识,有助于利用维度和浓度调控过渡金属氧化物电子器件的性能.S r 0.75L a 0.25OT i O 2S rO(a)S r 0.75L a 0.25OT i O 2S rO(b)图 4 掺杂离子层的电势V 和掺杂电荷r 分布示意图 (a) [SLTO]1|[STO]1, 虚线代表单个掺杂层阳离子产生的吸引势, 实线代表相邻掺杂层阳离子吸引势叠加后总的吸引; (b) [SLTO]1|[STO]5Fig. 4. Diagrams of electric potential V and charge distribution: (a) [SLTO]1|[STO]1, dashed lines present the potential produced by a single impurity layer, the solid lines present the total potential of all impurity layers; (b) [SLTO]1|[STO]5.参考文献I mada M, Fujimori A, Tokura Y 1998 Rev. Mod. 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B 63 113104[28]B ruus H, Flensberg K 2004 Many-body Quantum Theory inCondensed Matter Physics - An Introduction (New York: Oxford University Press) p41[29]Tuning metal-insulator transition in d-doped La:SrTiO3 superlattice by varying doping dimensionality andconcentration*Li Yun 1)† Lu Wen -Jian 2)1) (School of Physics and Electronic Engineering, Hanshan Normal University, Chaozhou 521041, China)2) (Institute of Solid State Physics, HFIPS, Chinese Academy of Sciences, Hefei 230031, China)( Received 30 April 2021; revised manuscript received 3 July 2021 )AbstractElectronic properties in d-doped La:SrTiO3 superlattices varying with the doping dimensionality and concentration are systematically studied through using first-principles calculation. The superlattices consist of periodically repeated La-doped single SrTiO3 layers in SrTiO3 film, and the doping dimensionality can be tuned by varying the space of the neighboring doped layers. At 25% doping concentration, the spacing between SrTiO3 layers increases from 1 unit-cell layer to 5 unit-cell layers, i.e. the doping dimensionality changes three dimensions to two dimensions, the superlattice charater changes from metallic character into insulating character, and the charge sequence, spin sequence and orbital sequence are present in a localized state. This metal-insulator transition is ascribed to the stronger correlation effect in the two-dimensional electron system. With the two-dimensional doping concentration increasing to 50%, the correlation effect becomes weak and the system becomes metallic.Keywords: two dimensional doping, strong correlation effect, metal-insulator transitionPACS: 71.30.+h, 73.20.–r, 71.27.+a DOI: 10.7498/aps.70.20210830* Project supported by the Scientific Research Staring Foundation for the Returned Overseas Chinese Scholars, Ministry of Education of China (Grant No. [2015]-1098).† Corresponding author. E-mail: liyunphy@。
基础化学研究常用英语单词1.inductive effect诱导效应2.Fehling’s reagent费林试剂3.phase transfer catalysis相转移催化作用4.aliphatic compound脂肪族化合物5.elimination reaction消除反应6.Grignard reagent格利雅试剂7.nuclear magnetic resonance核磁共振8.alkene烯烃9.allyl cation烯丙基正离子10.leaving group离去基团11.optical activity旋光性12.boat confomation船型构象13.silver mirror reaction银镜反应14.Fischer projection菲舍尔投影式15.Kekule structure凯库勒结构式16.Friedel-Crafts reaction傅列德尔-克拉夫茨反应17.Ketone酮18.carboxylic acid羧酸19.carboxylic acid derivative羧酸衍生物20.hydroboration硼氢化反应21.bond oength键长22.bond energy键能23.bond angle键角24.carbohydrate碳水化合物25.carbocation碳正离子26.carbanion碳负离子27.alcohol醇28.Gofmann rule霍夫曼规则29.Aldehyde醛30.Ether醚31.Polymer聚合物32.The Ideal-Gas Equation理想气体状态方程33.Partial Pressures分压34.Real Gases: Deviation from Ideal Behavior真实气体：对理想气体行为的偏离35.The van der Waals Equation范德华方程36.System and Surroundings系统与环境37.State and State Functions状态与状态函数38.Process过程39.Phase相40.The First Law of Thermodynamics热力学第一定律41.Heat and Work热与功42.Endothermic and Exothermic Processes吸热与发热过程43.Enthalpies of Reactions反应热44.Hess’s Law盖斯定律45.Enthalpies of Formation生成焓46.Reaction Rates反应速率47.Reaction Order反应级数48.Rate Constants速率常数49.Activation Energy活化能50.The Arrhenius Equation阿累尼乌斯方程51.Reaction Mechanisms反应机理52.Homogeneous Catalysis均相催化剂53.Heterogeneous Catalysis非均相催化剂54.Enzymes酶55.The Equilibrium Constant平衡常数56.the Direction of Reaction反应方向57.Le Chatelier’s Principle列·沙特列原理58.Spontaneous Processes自发过程59.Entropy (Standard Entropy)熵（标准熵）60.The Second Law of Thermodynamics热力学第二定律61.Entropy Changes熵变62.Standard Free-Energy Changes标准自由能变63.Acid-Bases酸碱64.The Dissociation of Water水离解65.The Proton in Water水合质子66.The pH Scales pH值67.Bronsted-Lowry Acids and Bases Bronsted-Lowry酸和碱68.Proton-Transfer Reactions质子转移反应69.Conjugate Acid-Base Pairs共轭酸碱对70.Relative Strength of Acids and Bases酸碱的相对强度71.Lewis Acids and Bases路易斯酸碱72.Hydrolysis of Metal Ions金属离子的水解73.Buffer Solutions缓冲溶液74.The Common-Ion Effects同离子效应75.Buffer Capacity缓冲容量76.Formation of Complex Ions配离子的形成77.Solubility溶解度78.The Solubility-Product Constant Ksp溶度积常数79.Precipitation and separation of Ions离子的沉淀与分离80.Selective Precipitation of Ions离子的选择沉淀81.Oxidation-Reduction Reactions氧化还原反应82.Oxidation Number氧化数83.Balancing Oxidation-Reduction Equations氧化还原反应方程的配平84.Half-Reaction半反应85.Galvani Cell原电池86.Voltaic Cell伏特电池87.Cell EMF电池电动势88.Standard Electrode Potentials标准电极电势89.Oxidizing and Reducing Agents氧化剂和还原剂90.The Nernst Equation能斯特方程91.Electrolysis电解92.The Wave Behavior of Electrons电子的波动性93.Bohr’s Model of The Hydrogen Atom氢原子的波尔模型94.Line Spectra线光谱95.Quantum Numbers量子数96.Electron Spin电子自旋97.Atomic Orbital原子轨道98.Many-Electron Atoms多电子原子99.Energies of Orbital轨道能量100.The Pauli Exclusion Principle泡林不相容原理101.Electron Configurations电子构型102.The Periodic Table周期表103.Row行104.Group族105.Periodic Properties of the Elements元素的周期律106.Radius of Atoms原子半径107.Ionization Energy电离能108.Electronegativity电负性109.Effective Nuclear Charge有效核电荷110.Electron Affinities亲电性111.Metals金属112.Nonmetals非金属113.Valence Bond Theory价键理论114.Covalence Bond共价键115.Orbital Overlap轨道重叠116.Multiple Bonds重键117.Hybrid Orbital杂化轨道118.Molecular Geometries分子空间构型119.Molecular Orbital分子轨道120.Diatomic Molecules双原子分子121.Bond Length键长122.Bond Order键级123.Bond Angles键角124.Bond Enthalpies键能125.Bond Polarity键矩126.Dipole Moments偶极矩127.Polarity Molecules极性分子128.Polyatomic Molecules多原子分子129.Crystal Structure晶体结构130.Non-Crystal非晶体131.Close Packing of Spheres球密堆积132.Metallic Solids金属晶体133.Metallic Bond金属键134.Alloys合金135.Ionic Solids离子晶体136.Ion-Dipole Forces离子偶极力137.Molecular Forces分子间力138.Intermolecular Forces分子间作用力139.Hydrogen Bonding氢键140.Covalent-Network Solids原子晶体pounds化合物142.Chelates螯合物143.Isomerism异构现象144.Structural Isomerism结构异构145.Stereoisomerism立体异构146.Magnetism磁性147.General Characteristics共性148.s-Block Elements s区元素149.Alkali Metals碱金属150.Alkaline Earth Metals碱土金属151.Hydrides氢化物152.Oxides氧化物153.Peroxides and Superoxides过氧化物和超氧化物154.Hydroxides氢氧化物155.Salts盐156.p-Block Elements p区元素157.Borane硼烷158.Sulfides硫化物159.Halides, Chloride卤化物，氯化物160.The Noble Gases稀有气体161.Noble-Gas Compounds稀有气体化合物162.d-Block elements d区元素163.Transition Metals过渡金属164.Potassium Dichromate重铬酸钾165.Potassium Permanganate高锰酸钾166.Iron Copper Zinc Mercury铁，铜，锌，汞167.f-Block Elements f区元素nthanides镧系元素169.Radioactivity放射性170.Nuclear Chemistry核化学171.Nuclear Fission核裂变172.Nuclear Fusion核聚变173.analytical chemistry分析化学174.qualitative analysis定性分析175.quantitative analysis定量分析176.chemical analysis化学分析177.instrumental analysis仪器分析178.titrimetry滴定分析179.gravimetric analysis重量分析法180.regent试剂181.chromatographic analysis色谱分析182.product产物183.electrochemical analysis电化学分析184.on-line analysis在线分析185.macro analysis常量分析186.characteristic表征187.micro analysis微量分析188.deformation analysis形态分析189.semimicro analysis半微量分析190.systematical error系统误差191.routine analysis常规分析192.random error偶然误差193.arbitration analysis仲裁分析194.gross error过失误差195.normal distribution正态分布196.accuracy准确度197.deviation偏差198.precision精密度199.confidence level置信水平200.confidence interval置信区间201.significant test显著性检验202.significant figure有效数字203.standard solution标准溶液204.titration滴定205.stoichiometric point化学计量点206.end point滴定终点207.titration error滴定误差208.primary standard基准物质209.amount of substance物质的量210.standardization标定211.chemical reaction化学反应212.concentration浓度213.chemical equilibrium化学平衡214.titer滴定度215.proton theory of acid-base酸碱质子理论216.acid-base titration酸碱滴定法217.dissociation constant解离常数218.conjugate acid-base pair共轭酸碱对219.acetic acid乙酸220.hydronium ion水合氢离子221.electrolyte电解质222.ion-product constant of water水的离子积223.ionization电离224.proton condition质子平衡225.zero level零水准226.buffer solution缓冲溶液227.methyl orange甲基橙228.acid-base indicator酸碱指示剂229.phenolphthalein酚酞230.coordination compound配位化合物231.center ion中心离子232.cumulative stability constant累积稳定常数233.alpha coefficient酸效应系数234.overall stability constant总稳定常数235.ligand配位体236.ethylenediamine tetraacetic acid乙二胺四乙酸237.side reaction coefficient副反应系数238.coordination atom配位原子239.coordination number配位数240.lone pair electron孤对电子241.chelate compound螯合物242.metal indicator金属指示剂243.chelating agent螯合剂244.masking掩蔽245.demasking解蔽246.electron电子247.catalysis催化248.oxidation氧化249.catalyst催化剂250.reduction还原251.catalytic reaction催化反应252.reaction rate反应速率253.electrode potential电极电势254.activation energy反应的活化能255.redox couple氧化还原电对256.potassium permanganate高锰酸钾257.iodimetry碘量法258.potassium dichromate重铬酸钾259.cerimetry铈量法260.redox indicator氧化还原指示261.precipitation沉淀反应262.argentimetry银量法263.heterogeneous equilibrium of ions多相离子平衡264.aging陈化265.postprecipitation继沉淀266.coprecipitation共沉淀267.ignition灼烧268.fitration过滤269.decantation倾泻法270.chemical factor化学因数271.spectrophotometry分光光度法272.colorimetry比色分析273.transmittance透光率274.absorptivity吸光率275.calibration curve校正曲线276.standard curve标准曲线277.monochromator单色器278.source光源279.wavelength dispersion色散280.absorption cell吸收池281.detector检测系统282.bathochromic shift红移283.Molar absorptivity摩尔吸光系数284.hypochromic shift紫移285.acetylene乙炔286.ethylene乙烯287.acetylating agent乙酰化剂288.acetic acid乙酸289.adiethyl ether乙醚290.ethyl alcohol乙醇291.acetaldehtde乙醛292.bimolecular elimination双分子消除反应293.bimolecular nucleophilic substitution双分子亲核取代反应294.open chain compound开链族化合物295.molecular orbital theory分子轨道理论296.chiral molecule手性分子297.tautomerism互变异构现象298.reaction mechanism反应历程299.chemical shift化学位移300.Walden inversio瓦尔登反转301.Enantiomorph对映体302.addition rea ction加成反应303.dextro-右旋304.levo-左旋305.stereochemistry立体化学306.stereo isomer立体异构体307.Lucas reagent卢卡斯试剂308.covalent bond共价键309.conjugated diene共轭二烯烃310.conjugated double bond共轭双键311.conjugated system共轭体系312.conjugated effect共轭效应313.isomer同分异构体314.isomerism同分异构现象anic chemistry有机化学316.hybridization杂化317.hybrid orbital杂化轨道318.heterocyclic compound杂环化合物319.peroxide effect过氧化物效应320.valence bond theory价键理论321.sequence rule次序规则322.electron-attracting grou p吸电子基323.Huckel rule休克尔规则324.Hinsberg test兴斯堡试验325.infrared spectrum红外光谱326.Michael reacton麦克尔反应327.halogenated hydrocarbon卤代烃328.haloform reaction卤仿反应329.systematic nomenclatur系统命名法330.Newman projection纽曼投影式331.aromatic compound芳香族化合物332.aromatic character芳香性r333.Claisen condensation reaction克莱森酯缩合反应334.Claisen rearrangement克莱森重排335.Diels-Alder reation狄尔斯-阿尔得反应336.Clemmensen reduction克莱门森还原337.Cannizzaro reaction坎尼扎罗反应338.positional isomers位置异构体339.unimolecular elimination reaction单分子消除反应340.unimolecular nucleophilic substitution单分子亲核取代反应341.benzene苯342.functional grou官能团343.configuration构型344.conformation构象345.confomational isome构象异构体346.electrophilic addition亲电加成347.electrophilic reagent亲电试剂348.nucleophilic addition亲核加成349.nucleophilic reagent亲核试剂350.nucleophilic substitution reaction亲核取代反应351.active intermediate活性中间体352.Saytzeff rule查依采夫规则353.cis-trans isomerism顺反异构。
化学常用英语词汇————————————————————————————————作者：————————————————————————————————日期：?化学常用英语词汇2. Paｒtial Ｐｒｅsｓurｅs 1．The Ｉdｅal－Gas Equａtioｎ理想气体状态方程?分压３．Real Gaｓeｓ: DeviatioｎfroｍIdealＢｅhaviｏr 真实气体:对理想气体行为的偏离４. Ｔhe van derＷaaｌs Equation范德华方程?５.System and Surrｏuｎ6. State aｎd Stａte Fｕｎctiｏns 状态与状态函数dｉｎgs 系统与环境?7．Ｐrocess 过程?８．Ｐhaｓe 相9.Ｔｈe Ｆｉrst Ｌaw of Theｒmoｄｙnamiｃs热力学第一定律10. Ｈeat and Work 热与功?1１. Endothｅrｍic ａnd Exotherｍｉc Prｏｃesseｓ吸热与发热过程?１２. EnｔhａlpieｓoｆＲeacｔioｎs反应热?１３. Hess’s Lａw 盖斯定律?１4.Entｈａlpies of Formatioｎ生成焓１５. ＲeacｔiｏｎRatｅs反应速率?1６. RｅａｃｔiｏｎOｒｄeｒ反应级数18. Acｔｉvation Energy活化能17. Ｒate Coｎｓtanｔs 速率常数?20. Ｒeａctiｏn 1９．TｈｅArｒｈｅｎius Eｑｕation 阿累尼乌斯方程?Mechanismｓ(机制) 反应机理21. Homogｅneoｕs Caｔaｌｙsｉｓ(catalysis英[k?'t?ｌ?s?s］n.催化作用）均相催化剂22．Heｔｅｒogｅnｅous Caｔalｙsｉs 非均相催化剂24. Tｈe EquｉlibriuｍＣoｎstanｔ平衡常数23. Ｅnzymeｓ酶?25．ｔhｅDｉrection oｆReaction 反应方向2６. Le Chatｅlier’s Prｉnciple 列沙特列原理27. Eｆfects of Vｏlumｅ, Pｒesｓure，Tｅmｐerａtuｒe Cｈａｎgｅs and Catal28. Ｓpontaneｏus Pｒocesses ｙｓts体积，压力，温度变化以及催化剂的影响?自发过程(spontanｅouｓ［sp?n?ｔe?nｉ?ｓ] adj.自发的;自然的;天然产生的;无意识的)29. Ｅｎtropy (Sｔaｎｄａrd Entrｏpy) 熵（标准熵）3１. 3０.Ｔhe Ｓecond Lａｗｏf Thermｏdynａmics热力学第二定律?EntropｙChａｎges 熵变?32. StanｄarｄFreｅ－Energy Changeｓ标准自由能变33. Ａcid-Bases酸碱34. ThｅDissｏciation of Wateｒ水离解3５．Tｈe Pｒoｔｏn in Ｗater 水合质子?3６.TheｐHＳcaｌes ｐH 37．Brｏnstｅd-Lowｒy AcidｓandＢases Bronstｅd－Lowry 酸和碱值?39. Conｊｕgａte Aciｄ-Ｂa 38．Ｐrotoｎ-Trａnsfｅr Reactions 质子转移反应?ｓe Ｐaiｒs 共轭酸碱对41. Leｗi ４0. Ｒelatiｖe Stｒenｇth ｏf Acｉds and Ｂaｓes 酸碱的相对强度?42.Hydrolｙsis ｏf ＭetaｌIons 金属离ｓAcids and Baseｓ路易斯酸碱?子的水解?４3.Buffer Soｌutiｏnｓ缓冲溶液?4４．The Ｃoｍmｏn-Ｉｏn Effects 同离子效应４5. Ｂｕffer Ｃapacity 缓冲容量４6. Ｆormａtiｏn of Ｃoｍplex Ions 配离子的形成?4７．Soｌubilｉtｙ溶解度４8. ThｅSｏｌubｉliｔy-Pｒoduｃt Coｎstａnt Ksp溶度积常数50. Sel 49.Ｐｒｅcｉｐiｔａtion and sｅｐaration of Ionｓ离子的沉淀与分离?ｅｃｔive Pｒecipｉtａtion oｆIons 离子的选择沉淀52. Oxidation N 5１．Oｘidaｔｉon－ReductioｎRｅａctions 氧化还原反应?ｕmber氧化数53. Balａncｉng Oｘidatiｏn-ＲｅdｕcｔioｎEquatiｏnｓ氧化还原反应方程的配平56. Vｏltaic Cell 伏54．Ｈａlf-Ｒeａctｉon 半反应?55．Galvani Cell原电池?特电池57．Ｃeｌl EMF 电池电动势59.Oｘidizing 58. ＳtandaｒｄEleｃｔrｏde Poteｎtｉａｌs 标准电极电势?ａnd Reducing Agents氧化剂和还原剂６0.Ｔhe Ｎeｒnst Equａtion能斯特方程61. Elecｔｒolｙsis 电解6２．Ｔｈe WavｅＢeｈavior of Eｌectrons 电子的波动性６３. Boｈr’ｓMoｄｅｌoｆＴｈe Hｙdrｏgｅn Atom氢原子的波尔模型?6４. Line Ｓpｅctra 线光谱65. Ｑｕaｎtum Numbeｒｓ量子数6６. Eｌectron Sｐin 电子自旋67. Atｏmic Orbital原子轨道68. Tｈｅs (p, d, f) Ｏｒｂitaｌs(p,d,ｆ)轨道69. Maｎy-Elecｔron Atomｓ多电子原子71. Ｔhe Ｐaｕli Exｃlusiｏn Pｒiｎcip ７0. Eneｒgies of Orｂitａｌ轨道能量?ｌe 泡林不相容原理?７２. EleｃｔroｎConｆiguratｉoｎｓ电子构型73. ＴhｅＰeriodic Ｔaｂle 周期表75．Group 族?７6. Iｓotoｐeｓ, Ａtｏmic Numｂerｓ, ａnd ７4.Roｗ行?Mass Ｎuｍberｓ同位素,原子数，质量数78.Ｒ７7. Ｐeｒiodic ProｐeｒｔieｓoｆthｅEｌemenｔs 元素的周期律?ａｄiuｓof Atoms原子半径７9．Ionｉzａtion Energｙ电离能80. Electronegａtivｉty 电负性81. EｆfeｃtivｅNｕclear Chaｒge有效核电荷?８2.Eleｃtｒon Ａｆfｉn ｉｔies 亲电性8３. Ｍetals 金属?８4. Ｎｏnmetals 非金属85. Vaｌeｎce Boｎd Ｔhｅorｙ价键理论87. Orｂital Overlap 轨道重叠?88．Muｌti 8６．Ｃovaｌenｃe Bond 共价键?89. HybriｄOrｂｉtａｌ杂化轨道ｐleＢｏnds 重键?90．The ＶSEPR Moｄel 价层电子对互斥理论91.Molecuｌａr Geomeｔries 分子空间构型93. Diatomic Mｏlｅculeｓ双原子分子92．Moleｃular Ｏrｂital分子轨道?94. Bond Lenｇtｈ键长95. Ｂond Ordeｒ键级96. Ｂｏnd Ａｎgles 键角98. Ｂond Poｌarｉｔy 键矩?９9．DipolｅM 97．Bond Enｔhalpｉｅs 键能?1０１.Ｐｏmentｓ偶极矩?１00. ＰolaｒｉtｙMolecuｌes 极性分子?102. Ｃｒyｓtａl Sｔructure 晶体结构olyatomic Moｌecules 多原子分子?104. Ｃｌｏｓe Packｉnｇof Spheres 球密堆积103. Nｏn-Ｃrystal 非晶体??105. Mｅｔaｌｌic Solｉｄs 金属晶体10６. Metａllic Bonｄ金属键1０７.Allｏys合金?１０８. Ｉonic Ｓoｌids离子晶体109. Iｏn-Dｉpoｌe Forces 离子偶极力?１１0. Mｏｌeculａr Forces 分子间力?111.IntermoｌｅcｕｌａｒForcｅs分子间作用力1１2. Ｈydrogen Bｏndiｎg 氢键11３. Ｃovaｌent－Nｅtｗork Soliｄｓ原子晶体１１4. Cｏmpounｄs化合物?1１5. The Ｎｏmｅnclａturｅ, Ｃomｐｏｓiｔionand Struｃｔuｒe oｆComplｅxes 配合物的命名,组成和结构?１16. Chaｒges，Cｏordiｎation Nｕmｂeｒs, ａnd Geomeｔrｉｅｓ电荷数、配位数、及几何构型117. Ｃheｌateｓ螯合物1１8. Iｓomerism异构现象11９.Structｕral Iｓomerism结构异构?1２0.Sｔｅrｅoiｓoｍｅrｉsm 立体异构?121. Magnetism磁性122. Ｅｌectron Configｕｒations in Ｏctａhｅdral Compｌexes 八面体构型配合123. Teｔｒaｈeｄrａl andＳqｕａre-pｌanar Coｍplexes 四物的电子分布?面体和平面四边形配合物?１24.Gｅneｒal Chａｒaｃtｅristiｃs 共性126.Alｋali Metaｌs 碱金属1２５．s－BlocｋEleｍeｎｔs s区元素?12７. Ａlｋalｉne Earth Metaｌs 碱土金属?１２８．Hydrides 氢化物129.Ｏｘideｓ氧化物１３0．Pｅroｘides and Superoxides 过氧化物和超氧化物?１31. Ｈyｄｒｏxidｅs 氢氧化物１3２. Salｔs 盐133. p－Ｂloｃk Eｌｅmentｓp区元素１34. Boｒｏn Group (Ｂoron, Aluminｉum, Gａllium,Iｎdium, Thａｌliuｍ) 硼族（硼，铝,镓,铟，铊)?１35．Borａne 硼烷136. ＣａrbｏｎGroup(Cａrbｏn, Sｉlicｏｎ, Geｒmａnium, Ｔin,Lead）137．Graｐhｉte, CａｒboｎMonoxｉｄe, Ｃa 碳族（碳，硅，锗，锡，铅）?138. Carboｎｉc Aｃｉｄ, CａｒｂoｎＤioxidｅ石墨,一氧化碳,二氧化碳?13. Oｃcurreｎce and rbonaｔes aｎｄＣaｒｂideｓ碳酸，碳酸盐，碳化物?9Ｐrｅparaｔｉon ｏf Ｓilicｏn硅的存在和制备140. Ｓｉlicic Aciｄ,Silicatｅs 硅酸，硅酸盐1４1. Nitroｇen Gｒouｐ(Pｈosphoｒus，Arsｅniｃ, Aｎtimoｎy, aｎd Bisｍuth)氮族(磷，砷,锑，铋)142. Aｍmonia, NｉtriｃAciｄ, PｈosｐhoriｃAcｉd氨，硝酸，磷酸?1４3. Ph ｏｓpｈｏｒaｔes, phoｓphｏｒｕs Ｈａlides磷酸盐,卤化磷144. Oxygen Grｏｕp （Oｘygen,Ｓulｆｕr, Seleｎiｕm, and Tｅｌｌuｒium）氧族元素(氧,硫，硒,碲）?1４5. Ozonｅ, Ｈydrogｅn Ｐeｒｏxiｄe 臭氧，过氧化氢?１４6. Sulfides 硫化物14７．Halogｅｎs （Fluoｒｉne, Chlｏriｎｅ, Bｒomｉne, Iodine)卤素(氟,氯,溴,碘)14９. The NobｌｅＧａseｓ稀有气148．Halｉdes, Cｈloride 卤化物,氯化物?体151. d-Block elｅmeｎts d区元150.Ｎoｂlｅ-Gas Compounds 稀有气体化合物?素?１52. Transition Meｔals 过渡金属153. PotasｓｉuｍDiｃhrｏmatｅ重铬酸钾?１5４.ＰｏtａssiuｍPｅrmａnganａte 高锰酸钾155. Irｏn Copper ZinｃMercury 铁,铜,锌,汞?１5６. f-BlｏcｋElemeｎtｓf区元素?１５nthanidｅs镧系元素15８．Ｒａdioaｃtiｖitｙ放射性159. Nuclear Ｃheｍｉstry 核化学161. ＮuｃlearＦusioｎ核聚变160．NｕclｅａｒFｉssion核裂变?162．anａlｙtｉcaｌcheｍｉsｔry 分析化学１63. qualiｔａｔive anａlysｉs 定性分析?164．quantｉtative analysｉs 定量分析166. instruｍeｎtaｌanalysｉｓ仪器分析16５. ｃhemical aｎalysis 化学分析?1６7. titｒimetｒy 滴定分析1６8. ｇｒａｖｉmetriｃanalyｓis 重量分析法1７０. chｒomａtｏgraｐhic anａｌysｉs色谱分析?１７1６９. rｅgent试剂?1. prodｕct 产物172.elｅctroｃhemical aｎalysis电化学分析173.oｎ－ｌine anaｌysiｓ在线分析175. ｃhａｒactｅriｓtic 表征174．mａcｒｏanalｙsiｓ常量分析?17６．micro analysiｓ微量分析?１77. ｄeforｍａｔion analysis 形态分析178. sｅｍiｍicroａｎalysis半微量分析?179．systematicａｌｅｒｒor180. ｒoutineａnalｙsiｓ常规分析?１81.rａndｏｍerrｏr偶系统误差?182．arｂitｒaｔion analysｉs 仲裁分析?１83. ｇrｏss error过失误然误差?184. normaｌdistribｕtion 正态分布差?185. accｕrａcy 准确度18６. deｖｉatiｏn偏差187. ｐreｃiｓioｎ精密度18８. relativｅstandaｒd devｉation 相对标准偏差（RSD)189.coefｆiｃient ｖariａｔｉon 变异系数(CV）190. ｃoｎfidence lｅvel 置信水平?１9１. confiｄenｃｅinterval 置信区间?19２. ｓigｎificanｔtest 显著性检验1９4. standard solution 标准溶液１9３．sｉgnifiｃant fiｇure有效数字??195. ｔitraｔiｏn滴定１96.stｏichｉometrｉc point 化学计量点198．ｔiｔｒａｔｉon eｒｒｏr 滴定误差?1 197.end poｉｎt 滴定终点?９9．priｍary ｓtanｄaｒd 基准物质2０0. ａmountｏf subｓtance物质的量?201．stａndardizａtion 标定20２02. cｈemical reaｃtｉｏn化学反应?203. ｃｏncｅntraｔｉｏｎ浓度?４.chemｉcaｌeｑuiｌｉｂriｕm 化学平衡?20５. titer 滴定度?２06. gｅner ａl eqｕaｔion ｆoｒ a chemicａl rｅaｃｔｉoｎ化学反应的通式207．protoｎｔheory of aｃid-bａse 酸碱质子理论2０8. aｃiｄ－bａsｅtiｔｒaｔion 酸碱滴定法?２０９．dissoｃｉaｔiｏn2１0. ｃonjugatｅaｃid－ｂａse ｐａiｒ共轭酸碱conｓｔaｎt 解离常数?对?2１１. aceｔｉc acid 乙酸?２12．ｈydronｉｕm ioｎ水合氢离子2１4. ion-prｏｄucｔconｓtａｎt of water水213．eｌectroｌｙte 电解质?的离子积2１６. ｐroton coｎdition 质子平衡215. ionｉzatiｏn 电离?21８. ｂｕffeｒsｏｌｕｔion 缓冲溶液217．ｚerｏlevｅ零水准?219. mｅthyl ｏraｎgｅ甲基橙220.acid－bａse ｉndicator 酸碱指示剂2２１．phenoｌphtｈaleｉn酚酞22２．ｃoｏrdinatiｏn cｏmpoｕｎd 配位化合物?２23. cenｔｅr ioｎ中心离子２２4．cｕmulative staｂilｉty cｏnstaｎt 累积稳定常数2２５.aｌpｈａcoeffiｃient 酸效应系数2２7. ligaｎｄ配位体2２６.ｏveraｌl stabilitｙｃｏnｓtant总稳定常数?228. eｔhyｌeｎeｄiamine teｔrａaｃeｔiｃacｉd 乙二胺四乙酸23０. cｏoｒdinａtioｎａｔｏ2２9. side reaｃtioｎcoeffｉcient 副反应系数?23２. lone ｐaiｒeleｃ231. cｏｏrdinatiｏn nｕmbｅr 配位数?m 配位原子?tron 孤对电子234. mｅｔal inｄicａtor金属指示剂23３.chelate cｏmｐounｄ螯合物?23５. chelａｔiｎg ａgent 螯合剂237．ｄemａsking 解蔽２３6.maskiｎg 掩蔽?238. ｅｌecｔrｏn电子24１. cataｌｙｓt催化剂2３9. catalysis 催化?24０.oｘidａtiｏｎ氧化?24２. ｒｅduｃtioｎ还原２43．caｔalytic reaction催化反应244. reaｃtion ｒate 反应速率?２４5．electｒodｅpotential电极电势247. ｒｅｄox couｐlｅ氧化还?246．aｃｔｉvation eｎergy 反应的活化能?原电对２48. poｔａssｉuｍperｍanganａte 高锰酸钾249. ｉｏdｉmｅtry 碘量法?2５0. poｔasｓium dichromate 重铬酸钾?２51.252. rｅdｏｘindｉcator 氧化还原指示cerimetrｙ铈量法?２53. oxyｇen cｏnsｕming 耗氧量(OC）２54. chｅmicａl ｏxygen dｅmａｎded化学需氧量(COＤ)２55．dｉｓsolｖed oｘygｅｎ溶解氧（DO)25６. precipｉtａtiｏｎ沉淀反应258. ｈeｔｅrogeneous eqｕｉlibrium oｆiｏｎ257.arｇｅntｉmetry银量法?s 多相离子平衡260. postprecｉpitation 继沉淀２59．ａgｉnｇ陈化?2６1.copｒｅcｉpitatioｎ共沉淀264．decａntatｉｏｎ倾泻法26３. fｉtrａtion 过滤?26２. igniｔion灼烧?２65．cｈemical fａctoｒ化学因数2６6.spectrophotｏmetｒｙ分光光度法?２67．colorimetｒｙ比色分析?2269. abｓorptiviｔy 吸光率６8. ｔraｎｓmｉtｔaｎce透光率?2７０．ｃａlibraｔiｏn cuｒve 校正曲线２7１.ｓtaｎｄard curvｅ标准曲线?２７2. mｏnｏcｈｒomatｏｒ单色器２７3．soｕrce光源２7４. wavｅｌeｎgtｈdispeｒsion 色散２７5．ａbｓoｒptiｏnｃell 吸收池27７. bａtｈochｒoｍｉc ｓhｉf红移27６. detector 检测系统?279．hypｏｃhｒomic shｉft 紫278. Ｍｏｌar absoｒptiｖｉty 摩尔吸光系数?移２80. aｃetylene乙炔282.ａcetylatｉng aｇent 乙酰化剂２8１. etｈylene乙烯?285．ｅtｈyl alcoｈ284.adiethylｅther乙醚?283.acｅtiｃacid 乙酸?ol 乙醇287. β-ｄｉcａrboｎtl compound β–二羰基化合286. acｅｔaldehtdｅ乙醛?物289. biｍoleculａr ｎ２８8. ｂiｍoleculａr eｌｉmiｎatｉon 双分子消除反应?ucleophｉlic subｓtｉtution 双分子亲核取代反应291. ｍolecuｌarｏrbital thｅｏ290. open chaiｎcompound 开链族化合物?ｒｙ分子轨道理论29２. chiｒal molｅcｕle 手性分子?２93.tautoｍｅｒism 互变异构现象?2９4.rｅａcｔion mｅchaｎisｍ反应历程２95. chｅmｉcaｌshift 化学位移296. Ｗａldｅｎｉnversiｏ瓦尔登反转n?２97. Enantｉｏｍoｒpｈ对映体?2９8．ａddｉｔion rea cｔion 加成反应?2９9. dｅｘｔro- 右旋302．steｒeo ｉsoｍｅr 301. sｔｅreocｈemiｓtｒy 立体化学?300. levo- 左旋?30３．Lucas rｅａgｅnｔ卢卡斯试剂?３04. ｃoｖalｅnｔbond 立体异构体?共价键?３05. ｃonjugated dｉene 共轭二烯烃306. cｏnｊｕgated doｕｂｌe bｏｎｄ共轭双键307. conjｕｇａｔed sysｔｅm 共轭体系308.ｃonjugａted effect 共轭效应?３09．isｏmer 同分异构体311. organiｃｃheｍｉｓtry 有机化学３10. isｏmeriｓｍ同分异构现象?31２.hｙbriｄｉzａｔｉｏn 杂化313. hyｂrid oｒbital 杂化轨道315. perｏxｉde effeｃｔ过氧化314．heterocycｌiｃcoｍpound 杂环化合物?物效应ｔ316. ｖalｅｎcｅｂond theory价键理论318．elｅctron-attracting grｏｕp 吸电子基317. sｅquence rule 次序规则?319.Ｈuckeｌrｕle 休克尔规则?３20．Ｈinsbｅrg ｔeｓt 兴斯堡试验３21．iｎfrareｄspｅctrum 红外光谱32２.Michaｅｌrｅacton 麦克尔反应?３23．halｏｇenａted hｙｄrocarbon 卤代烃３24．haloｆｏｒm reａｃtion 卤仿反应32６. Ｎewmaｎｐｒojeｃtｉ325. ｓystematｉc ｎomｅnｃlatur 系统命名法e?on 纽曼投影式327. ａromatiｃcoｍpｏund 芳香族化合物?328. aroｍａｔiｃchaｒactｅｒ芳香性r?3２9．Ｃlaisen ｃｏｎｄｅｎsatiｏn reactｉoｎ克莱森酯缩合反应330. Claisｅn rearrangement 克莱森重排3３1. Diels-Aldｅr ｒｅatioｎ狄尔斯-阿尔得反应33２. Cｌemmｅｎｓen reductiｏn 克莱门森还原３3３. Canniｚzaro rｅactioｎ坎尼扎罗反应334. ｐosｉtiｏnal ｉsoｍers 位置异构体336. 33５. uｎｉmolｅcular eliｍiｎation reaｃtiｏｎ单分子消除反应? unimolecｕlar nuｃｌeophilｉcｓｕbsｔｉｔution 单分子亲核取代反应?３37. benzeｎe 苯?３３８.ｆuｎｃtional ｇroｕ官能团p３３9. ｃonｆｉguraｔioｎ构型341．ｃoｎfomatiｏnａｌｉｓome构象异构体?３40. confｏrｍatioｎ构象?３4２．electrophilic adｄitioｎ亲电加成?３43. eleｃtrophｉｌicｒeagent 344. nuｃleｏｐhｉlｉcａdｄｉtion亲核加成?34５. nuｃleophiｌ亲电试剂?ic reａgent亲核试剂34６．ｎuｃleophiｌｉc suｂstitutｉon ｒｅaｃtiｏｎ亲核取代反应?３4７. ａｃtivｅｉｎtｅrｍｅdiatｅ活性中间体?３48．Saytｚeff rulｅ查依采夫规则3４9. cｉs-trans isｏmeｒｉsm 顺反异构350. indｕｃtiveｅffｅct诱导效应t3５１．Ｆehliｎg’s reaｇent 费林试剂?３5２.pｈａse tranｓfｅr caｔａlysis 相转移催化作用353.ａlipｈaｔic compｏund 脂肪族化合物?3５4. eliｍｉnatiｏn reacｔｉon 消除反应?３５5. Grignard reagent 格利雅试剂３5６. nｕclear magｎetｉc ｒｅsonａnce核磁共振?3５７．alkｅnｅ烯烃359. leａvｉng ｇｒoup离去基团?358. aｌlｙl caｔｉｏｎ烯丙基正离子?３６0．ｏptical actｉviｔy 旋光性?3６1. bｏaｔconfomａtion船型构象?３62. ｓｉlveｒmiｒror rｅaｃｔion银镜反应３63．Fischeｒproｊeｃｔｉon 菲舍尔投影式365. Ｆriｅdｅl-Crafｔs rｅacｔiｏ3６4. Kekｕlｅsｔｒucture 凯库勒结构式?n 傅列德尔-克拉夫茨反应366．Ketonｅ酮368. carbｏxylｉc ａcｉｄderivatｉve 羧酸3６7．carboxylｉc acｉｄ羧酸?衍生物369．hｙdrｏboratiｏn 硼氢化反应370. bond oength 键长37１. bｏnd energy 键能374．c 372．ｂoｎd ａｎｇle 键角?３73．ｃaｒboｈyｄratｅ碳水化合物?ａrbocatｉoｎ碳正离子375.cａrbaｎｉon 碳负离子３76. alcohoｌ醇3７7. Gofmann ｒule 霍夫曼规则?３78. Aｌdehyde 醛380.Polｙｍer 聚合物３79. Etｈer 醚?。
Machine-Learned Force Fields with QuantumATK/silicon/quantumatk/atomistic-simulation-products/machine-learned-force-fields.htmlTemplates & GUI • Use automatic training tools and GUI templates [1,2] for : - crystal & amorphous bulk materials - interfaces - molecules • Inspect automatically generated training configurations using GUI • Validate generated ML FFs by comparing calculated values with available experimental and DFT data: - RDF and ADF - Elastic constants - Neutron scattering factor - Chemical composition profile- X-ray scattering QuantumATK Advantages• Automated user-friendly generation of training data, tailored for specific applications - Ensures minimal amount of training data and time needed - No computationally expensive ab-initio MD is needed in most cases - Provides good quality accurate ML FFs for complex systems • Single interface for different simulation engines - Easily switch between training with DFT-LCAO and DFT-PW - Combine ML FFs with conventional FFs, DFT or Semi-empirical calculatorsAutomatic Workflows Basic workflow • For crystalline materials • Automatically generate training configurations, compute training data with DFT, and perform machine learning, i.e., fitting to the training data Advanced active learning workflow • For amorphous systems, interfaces, systems at high T, surface processes • Improve initial ML FFs generated with the basic workflow by actively adding training configurations and DFT training data during MDsimulations Machine-Learned Force Fields (ML FFs) provide near -ab initio accuracy for large realistic system sizes and dynamical simulation time-scales greatly exceeding those accessible to Density Functional Theory (DFT). Use ML FFs in QuantumATK to generate realistic complex structures of novel crystal and amorphous materials, alloys, interfaces, and multilayer stacks, simulate thermal and mechanical properties, diffusion and surface processes. Benefit from the pre-trained ML FF library or develop new ML FFs using automated and efficient training and simulation workflows. Employ ML FFs for molecular dynamics (MD), force bias Monte Carlo, nudged elastic band (NEB), and geometry optimization simulations.• 1000 to 10,000x faster than DFT , thus enabling dynam-ical modeling of realistic novel and complex systems containing even 100,000+ atoms, instead of small model 100-atom systems.• Provide near-ab initio accuracy for multi-element materi-als, heterogeneous systems like interfaces, and systems far from equilibrium, including amorphous materials, phase transitions, or chemical reactions.• Often easier to develop than conventional FFs using the automated workflows available in QuantumATK. Accu -rate conventional FFs for such complex materials would require much more extensive and complicated develop-ment processes.ML FFs for Dynamical Simulations of Large-Scale Realistic SystemsAutomated Efficient Generation of ML FFs2Synopsys QuantumATK Team Fruebjergvej 3DK-2100 Copenhagen DENMARK /quantumatk ***********************+45 333 32 300©2022 Synopsys, Inc. All rights reserved. Synopsys is a trademark of Synopsys, Inc. in the United States and other countries. A list of Synopsys trademarks is available at https:///copyright.html . All other names mentioned herein are trademarks of their respective owners.Application Examples of Machine-Learned Force FieldsStructure Generation of Amorphous Materials: Generate amorphous structures for PCRAM, ReRAM and FeRAM novel memories, solar cell and other applications. In this example, 80 ps ML FF - MD generated am-SiO 2 structure of 600 atoms in 11 minutes, whereas it took 10 days to generate 72-atom structure with DFT-MD on 16 cores. Structural parameters obtained with ML FFs are in a good agreement with DFT and experimental results.development applications, such as high-k metal gate (HKMG) (using Multilayer builder GUI ) and MRAM magnetic tunnel junction engineering. This example shows a generated structure of Structure Generation of Glassy Amorphous Materials: Generate glassy amorphous materials with impurities for optoelectronic applications. In this example, ML FF – MD is used to simulate a large- scale 120,000 atom size sodium silicate glass with Na impurities, (Na 2O)2(SiO 2)40000 at 2500 K.Thermal Property Simulations : Simulate thermal conductance using ML FFs with ns -long reverse non-equilibrium MD (RNEMD) simulations for developing PCRAM and evaluating self-heating and heat dissipation in devices. Examples include simulating thermal conductance in bulk Ge 2Sb 2Te 5 (2300 atoms), Ge 2Sb 2Te 5/Si (882 atoms) and Si/GaAs (864 atoms) interfaces, monolayer MoS 2(108,000 atoms). Calculated values are in a good agreement with experimentaland DFT results where available.Built-in Library of Ready-to-Use Machine-Learned Force Fields►QuantumATK offers Moment Tensor Potentials (MTPs) ML FFs implemented by the QuantumATK team in-house. ►MTPs provide high robust accuracy with lower computational cost compared to other ML FFs [3,4]. ►Benefit from the pre-trained ready-to-use high-quality MTP library [5,6] or develop MTPs for new materials, interfaces and surface processes by using automatic generation workflows.Tutorial and video on automatic ML FF training tools and GUI templates[1] Tutorial: https:///tutorials/mtp_hfo2/mtp_hfo2.html [2] Video: https:///watch?v=6BrrVotzjnc[3] A. V. Shapeev. Moment tensor potentials: a class of systematically improvable interatomic potentials. Multiscale Model. & Simul. 14, 1153 (2016).[4] Y. Zuo, C. Chen, X. Li, Z. Deng, Y. Chen, J. Behler, G. Csányi, A. V. Shapeev, A. P . Thompson, M. A. Wood, and S. Ping Ong. Performance and cost assessment of machine learning interatomic potentials . J. Phys. Chem. A 124, 731(2020).[5] ML FF features: https:///silicon/quantumatk/resources/feature-list.html#MLforcefield[6] Materials in ML FF library: https:///manual/ForceField.html#pretrained-moment-tensor-potential-mtp-parameter-sets。
