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Nozaki H, Fujii Y, Ichikawa K, et al. Theoretical study of lithium ionic conductors by electronic stress tensor density and electronic kinetic energy density. J Comput Chem. 2016;37(20):1924-34doi: 10.1002/jcc.24409.
Nozaki, H., Fujii, Y., Ichikawa, K., Watanabe, T., Aihara, Y., & Tachibana, A. (2016). Theoretical study of lithium ionic conductors by electronic stress tensor density and electronic kinetic energy density. Journal of computational chemistry, 37(20), 1924-34. https://doi.org/10.1002/jcc.24409
Nozaki, Hiroo, et al. "Theoretical study of lithium ionic conductors by electronic stress tensor density and electronic kinetic energy density." Journal of computational chemistry vol. 37,20 (2016): 1924-34. doi: https://doi.org/10.1002/jcc.24409
Nozaki H, Fujii Y, Ichikawa K, Watanabe T, Aihara Y, Tachibana A. Theoretical study of lithium ionic conductors by electronic stress tensor density and electronic kinetic energy density. J Comput Chem. 2016 Jul;37(20):1924-34. doi: 10.1002/jcc.24409. Epub 2016 May 27. PMID: 27232445.
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J Comput Chem. 2016 Jul;37(20):1924-34. doi: 10.1002/jcc.24409. Epub 2016 May 27.

Theoretical study of lithium ionic conductors by electronic stress tensor density and electronic kinetic energy density.

Journal of computational chemistry

Hiroo Nozaki, Yosuke Fujii, Kazuhide Ichikawa, Taku Watanabe, Yuichi Aihara, Akitomo Tachibana

Affiliations

  1. Department of Micro Engineering, Kyoto University, Bldg. C3, Kyotodaigakukatsura, Nishikyo-Ku, Kyoto-Shi, Kyoto, 615-8540, Japan.
  2. AR Center, Samsung R&D Institute Japan, Minoh Semba Center Bldg, Semba Nishi 2-1-11, Minoh, Osaka, 562-0036, Japan.

PMID: 27232445 DOI: 10.1002/jcc.24409

Abstract

We analyze the electronic structure of lithium ionic conductors, Li3PO4 and Li3PS4, 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.

© 2016 Wiley Periodicals, Inc.

Keywords: kinetic energy density; lithium ionic conductor; stress tensor density; theory of chemical bond; wave function analysis

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