Theoretical study of lithium ionic conductors by electronic stress tensor density and electronic kinetic energy density. Issue 20 (27th May 2016)

• Record Type: Journal Article
• Authors: Nozaki, Hiroo; Fujii, Yosuke; Ichikawa, Kazuhide; Watanabe, Taku; Aihara, Yuichi; Tachibana, Akitomo
• Is Part Of: Journal of computational chemistry. Volume 37:Issue 20(2016)
• Page Start: 1924
• Page End: 1934
• Publication Date: 2016-05-27
• Subjects: wave function analysis -- theory of chemical bond -- stress tensor density -- kinetic energy density -- lithium ionic conductor; Chemistry -- Data processing -- Periodicals; 542.85
• DOI: 10.1002/jcc.24409
• Languages: English
• ISSNs: 0192-8651

Abstract

Abstract : We analyze the electronic structure of lithium ionic conductors, Li 3 PO 4 and Li 3 PS 4, using the electronic stress tensor density and kinetic energy density with special focus on the ionic bonds among them. We find that, as long as we examine the pattern of the eigenvalues of the electronic stress tensor density, we cannot distinguish between the ionic bonds and bonds among metalloid atoms. We then show that they can be distinguished by looking at the morphology of the electronic interface, the zero surface of the electronic kinetic energy density. © 2016 Wiley Periodicals, Inc. Abstract : Material characterization scheme using the stress tensor density and kinetic energy density, which are based on the quantum field theory, is applied to the chemical bonds among lithium ionic conductors. Ionicity of bonding is found to be characterized by the intermediate pattern of stress tensor between covalent and metallic bonding, and in addition, by the morphology of the zero surface of kinetic energy density, called electronic interface.