Abstract The equilibrium geometries and electronic properties of CuSi () clusters have been studied by using density functional theory at the B3LYP/6-311+G (d) level. Our results indicate that the structure of CuSi (6) keeps the frame of the corresponding Si cluster unchanged, while for CuSi clusters, the rectangular pyramid structure of CuSi is shown to be a building block in many structures of larger CuSi clusters. The growth patterns of CuSi clusters become more complicated as the number of Cu atoms increases. Both the binding energies and the fragmentation energies indicate that the Si--Si bond is stronger than the Cu--Si bond, and the latter is stronger than the Cu--Cu bond. Combining the fragmentation energies in the process CuSiCu+CuSi and the second- rder difference ( against the number of Cu atoms of CuSi, we conclude that CuSi clusters with even number of Cu atoms have higher stabilities than those with odd . According to frontier orbital analyses, there exists a mixed ionic and covalent bonding picture between Cu and Si atoms, and the Cu d orbitals contribute little to the Cu--Si bonding. For a certain cluster size ( = 3, 4, 5, 6, 7), the energy gaps of the most stable CuSi clusters show odd--even oscillation with changing , the clusters with odd exhibit stronger chemical reactivity than those with even .
(Spectroscopy and geometrical structure of clusters)
Cite this article:
Liu Xia(刘霞), Zhao Gao-Feng(赵高峰), Guo Ling-Ju(郭令举), Wang Xian-Wei(王献伟), Zhang Jun(张俊), Jing Qun(井群), and Luo You-Hua(罗有华) First-principle studies of the geometries and electronic properties of Cum Sin (2≤m+n≤7)clusters 2007 Chinese Physics 16 3359
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