Orbital interpretation of kinetic energy density and a direct space comparison of chemical bonding in tetrahedral network solids

Dong Kyun Seo, Chang'e Weng

Research output: Contribution to journalArticle

3 Citations (Scopus)

Abstract

We present how the kinetic energy density (KED) can be interpreted on the basis of the orbital interactions within the Kohn-Sham theory and propose how to utilize a direct space function in chemical bonding analysis, the relative entropy density (RED), which is constructed from the KED, the Thomas-Fermi KED (TFKED), and the electron density. From the detailed analysis of the KED of wave functions and the TF-KED from the free electron model, it is shown that the RED can reveal the nodal properties of individual wave functions and provide a variationally meaningful way of accumulating chemical bonding information from the wave functions, hence allowing quantitative bonding analysis in direct space. To substantiate the proposal, the RED function has been tested on the tetrahedral network solids, including the group 14 elements and the III-V binary compounds with the zinc blende structure. The direct space maps of the RED quantitatively reflect the trend in metallicity and the polarity of their two-center, two-electron bonds in terms of the absolute values of the RED, the location of the minimum values, and the behavior of the deformation from the spherical symmetry of the atomic RED.

Original languageEnglish
Pages (from-to)7705-7716
Number of pages12
JournalJournal of Physical Chemistry A
Volume112
Issue number33
DOIs
Publication statusPublished - Aug 21 2008

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

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