||Electronic stress tensor analysis of molecules in gas phase of CVD process for GeSbTe alloy.
Nozaki, Hiroo ,
Ikeda, Yuji ,
Ichikawa, KazuhideTachibana, Akitomo
Journal of computational chemistry
1251 , 2015-06-15 , wiley
Article first published online: 23 APR 2015
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.