Clusters as crystal fragments of silicon bulk
作者： Hans Kupka , Karl Jug
DOI: 10.1016/0301-0104(89)87033-8
关键词: Diamond cubic 、 Chemistry 、 Binding energy 、 Crystallography 、 Diamond type 、 Material properties of diamond 、 Crystal 、 Silicon 、 Close-packing of equal spheres 、 Band gap
摘要: Abstract Silicon clusters of 13 to 43 atoms were studied with the semi-empirical method SINDO1. Crystalline structures face-centered cubic (fcc), hexagonal close packed (hcp) and diamond type noncrystalline icosahedral compared. Noncrystalline are most stable for up atoms. Clusters 19 more fcc structure preferable less dense structure. With than 35 Si atoms, is favored over hcp The binding energy decreases that increases increasing cluster size. A similar trend observed HOMO-LUMO gap which taken as a measure band gap.
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