ELECTRONIC STRUCTURES OF HEAVY-METAL CLUSTERS

Y. Ishii, N. Watari and S. Ohnishi
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Y. Ishii: Department of Materials Science, Himeji Institute of Technology, Kamigori, Hyogo 678-12, Japan
N. Watari: NEC Informatics Systems, Ltd., Sakato, Takatsu-ku, Kawasaki 213, Japan
S. Ohnishi: NEC Fundamental Research Laboratories, Miyukigaoka, Tsukuba 305, Japan

Surface Review and Letters (SRL), 1996, vol. 03, issue 01, 335-340

Abstract: The electronic structures of small Hg and Pb clusters are studied by the first-principle calculations within the local density-functional approximation. It is found that the stable structure of Hg19cluster is not polyicosahedral but hexagonal close-packed although the bonding nature is still atom-like with no significant sp-hybridization. The stability of a doubly charged Pb cluster is discussed in connection with the electronic shell-model description. We conclude that the stability of Pb clusters is determined by complicated correlation between the atomic and electronic structures, and the electronic shell model cannot be applied straightforwardly.

Date: 1996
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DOI: 10.1142/S0218625X96000619

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