リチウムクラスターの構造と安定性の量子化学的研究

溝口 則幸

doi:10.11545/ciqs.tokusi.0.JP36.0

24th Symposium on Chemical Information and Computer Sciences

DOI https://doi.org/10.11545/ciqs.tokusi.0.JP36.0

Conference information

Host: Division of Chemical Information and Computer Science, The Chemical Society of Japan

Co-host: The Pharmaceutical Society of Japan, Japan Society for Bioscience, Biotechnology, and Agrochemistry, The Japan Society for Analytical Chemistry, Japan Chemistry Program Exchange, Japanese Society for Information and Systems in Education (Approaval)

Poster Session

Quantum Chemical Study of Structure and Stability of Lithium Clusters

*Noriyuki MIZOGUCHI

Author information

Keywords: lithium clusters, geometrical structure, stability, density functional method

CONFERENCE PROCEEDINGS FREE ACCESS

Pages JP36

Details

Abstract

It is known that up to Li5 the most stable forms are planar and Li6 cluster has one planar isomer. However stable planar isomers for larger Li clusters have never been found. In this paper, we searched stable planar isomers for Lin (n=7 -10) clusters by using B3LYP density functional method. We didn't find planar isomers for Lin (n=7 -8) clusters but found one planar isomer for each Li9 and Li10. We discussed the characters of bonds in the planar isomers for Li9 and Li10.

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