GeSbTe合金CVD过程气相分子电子应力张量分析
Electronic stress tensor analysis of molecules in gas phase of CVD process for GeSbTe alloy
摘要：
利用电子应力张量分析了GeSbTe合金化学气相沉积过程中气相中可能存在的分子的电子结构，特别是Ge、Sb和Te原子之间的化学键。我们发现，从电子应力张量的观点来看，它们具有介于碱金属和烃分子之间的中间性质。我们还研究了基于电子应力张量定义的键级与能量相关量之间的相关性。发现与键离解能的相关性不强，而与力常数的相关性很强。我们解释这些结果的能量密度的“拉格朗日表面”，这被认为是定义在一个分子中的原子的边界面的框架内的电子应力张量分析。
英文摘要：
We analyze the electronic structure of molecules which may exist in gas phase of chemical vapor deposition process for GeSbTe alloy using the electronic stress tensor, with special focus on the chemical bonds between Ge, Sb and Te atoms. We find that, from the viewpoint of the electronic stress tensor, they have intermediate properties between alkali metals and hydrocarbon molecules. We also study the correlation between the bond order which is defined based on the electronic stress tensor, and energy-related quantities. We find that the correlation with the bond dissociation energy is not so strong while one with the force constant is very strong. We interpret these results in terms of the energy density on the "Lagrange surface", which is considered to define the boundary surface of atoms in a molecule in the framework of the electronic stress tensor analysis.
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