Abstract The electronic structures and geometry of a solid assembled out of cubic close packing of Al12Si clusters have been studied with an ab initio pseudopotential method and within the local density functional theory. Both the lattice constant of the solid formed and the atomic geometry of the clusters in it have been optimized through the ab initio method without adjustable variables. Our results show that the crystal composed of Al12Si clusters is a metal rather than a semiconductor. Interactions between Al12Si clusters in the solid are strong and the clusters are no longer inert under crystal field.
Received: 08 October 1998
Accepted manuscript online:
PACS:
73.22.-f
(Electronic structure of nanoscale materials and related systems)
(Density functional theory, local density approximation, gradient and other corrections)
Fund: Project supported by the National Natural Science Foundation of China (Grant No. 19404011) and by the Foundation of High Technology Research and Development Plan (Grant No. 715-010-0022), China.
Cite this article:
Zhu Zi-zhong (朱梓忠), Zhao Jing-tai (赵景泰) ELECTRONIC STRUCTURES AND GEOMETRY OF THE Al12Si CLUSTER SOLID 1999 Acta Physica Sinica (Overseas Edition) 8 356
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