期刊
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
卷 86, 期 2, 页码 226-238出版社
JOHN WILEY & SONS INC
DOI: 10.1002/qua.1603
关键词
electronic properties of clusters; spectroscopy and geometrical structure of clusters; nanoscale materials : clusters and nanocrystals; crystals constructed from clusters
Density functional theory is used to investigate the assembling of metallic clusters to yield stable or metastable cluster solids. Motivated by the observed high stability of the Al13H cluster, which has a substantial highest occupied and lowest unoccupied molecular orbitals (HOMO-LUMO) gap, we have modeled the assembling of those clusters. For a favorable relative orientation of each cluster with respect to all its neighbors, a cluster solid is predicted and its structure appears to be stable at least up to 150 K, which is the highest temperature in our simulations. We have also studied the chemical bonding in the stoichiometric solid alloys PbA, where A is one of the alkali elements Na, K, Rb, or Cs. Those crystals exist in an ordered phase formed by tetrahedral Pb-4 clusters surrounded by the alkali atoms. The study of this family of natural cluster compounds reveals the coating role played by the cations, providing further insight into the favorable conditions required for the formation of cluster solids. (C) 2002 John Wiley & Sons, Inc.
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