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Crystal Field Theory - Tetrahedral and Square Planar Complexes02:46

Crystal Field Theory - Tetrahedral and Square Planar Complexes

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Tetrahedral Complexes
Crystal field theory (CFT) is applicable to molecules in geometries other than octahedral. In octahedral complexes, the lobes of the dx2−y2 and dz2 orbitals point directly at the ligands. For tetrahedral complexes, the d orbitals remain in place, but with only four ligands located between the axes. None of the orbitals points directly at the tetrahedral ligands. However, the dx2−y2 and dz2 orbitals (along the Cartesian axes) overlap with the ligands less than the dxy,...
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Van der Waals Interactions01:24

Van der Waals Interactions

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Atoms and molecules interact with each other through intermolecular forces. These electrostatic forces arise from attractive or repulsive interactions between particles with permanent, partial, or temporary charges. The intermolecular forces between neutral atoms and molecules are ion–dipole, dipole–dipole, and dispersion forces, collectively known as van der Waals forces.
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Crystal Field Theory - Octahedral Complexes02:58

Crystal Field Theory - Octahedral Complexes

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Crystal Field Theory
To explain the observed behavior of transition metal complexes (such as colors), a model involving electrostatic interactions between the electrons from the ligands and the electrons in the unhybridized d orbitals of the central metal atom has been developed. This electrostatic model is crystal field theory (CFT). It helps to understand, interpret, and predict the colors, magnetic behavior, and some structures of coordination compounds of transition metals.
CFT focuses on...
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Disubstituted Cyclohexanes: cis-trans Isomerism02:37

Disubstituted Cyclohexanes: cis-trans Isomerism

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Depending upon the different spatial orientation of the substituents, the disubstituted cycloalkanes exhibit two types of stereoisomers. The cis isomers have the substituents on the same side of the ring, whereas the trans isomers have the substituents on the opposite sides. These stereoisomers exhibit different physical properties and cannot be interconverted without breaking the carbon-carbon bonds.
In cyclohexane, the substituents can occupy different positions generating distinct isomers....
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Trends in Lattice Energy: Ion Size and Charge02:54

Trends in Lattice Energy: Ion Size and Charge

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An ionic compound is stable because of the electrostatic attraction between its positive and negative ions. The lattice energy of a compound is a measure of the strength of this attraction. The lattice energy (ΔHlattice) of an ionic compound is defined as the energy required to separate one mole of the solid into its component gaseous ions. For the ionic solid sodium chloride, the lattice energy is the enthalpy change of the process:
23.8K

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Theoretical Calculation and Experimental Verification for Dislocation Reduction in Germanium Epitaxial Layers with Semicylindrical Voids on Silicon
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在CdTe中Te间位扩散的应变依赖性.

Sameer Hamadna1, Jacques G Amar1,2

  • 1Department of Physics & Astronomy, University of Toledo, Toledo, OH 43606, United States of America.

Journal of physics. Condensed matter : an Institute of Physics journal
|July 10, 2024
PubMed
概括

应变显著影响 (Te) 在化 (CdTe) 中的间歇扩散. 压力和拉力应变都增加了扩散激活能量和前因子,影响了CdTe薄膜中的缺陷被动化.

科学领域:

  • 材料科学 材料科学 材料科学
  • 固态物理 固态物理
  • 计算材料科学科学 计算材料科学

背景情况:

  • 在CdTe中占主导地位的缺陷是Cd空位和Te抗位,影响重组和扩散.
  • 短距离的Te和Se间隙的扩散对于缺陷被动化至关重要.
  • 多晶CdTe薄膜和格子不匹配引入应变,影响材料性能.

研究的目的:

  • 研究三轴应变对在合金CdTe.blende中的 Tellurium 间位扩散的影响.
  • 在不同的应变条件下确定Te间位扩散的激活能量 (Ea) 和前因子 (D0).
  • 分析扩散途径以解释应变依赖的扩散行为.

主要方法:

  • 在CdTe.Te中对Te间位扩散的分子动力学 (MD) 模拟.
  • 模拟在温度范围内的压缩压力为-2% (压缩) 到+2.8% (拉力) 的压力.
  • 阿雷尼乌斯适应应用于模拟数据以提取扩散参数 (Ea和D0).

主要成果:

  • 激活能量 (Ea) 和 Te 间位扩散的前因子 (D0) 呈现出非单调的行为.
  • 无论是Ea还是D0都会随着压力和拉力应变而增加.
  • 对扩散途径的分析揭示了具有不同激活障碍的协调事件,解释了观察到的菌株依赖性.
关键词:
CdTe 在线播放间歇性扩散 间歇性扩散分子动力学分子动力学压力 压力 压力 压力

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结论:

  • 应变显著影响CdTe中的Te间位扩散动力学.
  • 扩散参数的非单调性菌株依赖性归因于复杂的扩散途径.
  • 了解应变效应对于优化CdTe薄膜特性和缺陷管理至关重要.