Author:
Li Bing ,Yang Chuan-Lu ,Qi Kai-Tian ,Zhang Yan ,Sheng Yong ,
Abstract
Possible geometrical structures and relative stability of SimCn (m+n≤7) clusters are studied by using the hybrid density functional theory (B3LYP) with 6-31G*basis sets in this article. For the most stable isomers of SimCn (m+n≤7) clusters, the binding energy per atom (Eb), second difference in energy (Δ2E) and HOMO-LUMO gaps (Eg) et al. are analyzed. The calculated results show that: with increasing of the number of atoms the structure of SiC binary clusters transform linear into planar, and then into a three-dimensional structure. When the atomic number is less than 5, all clusters have planer structure except for Si5 and Si4C. With the increase of C atom, the average binding energy of SimCn (m+n≤7) clusters increases, which means that clusters of “rich C" are more stable than clusters of “rich Si", and Sin clusters with C doping can increase the stability. Cn, SiCn and Si2Cn clusters show clearly “odd-even" oscillation and the “magic number" effect, and Si2C,Si3C, Si5C,SiC2,Si3C2, Si4C2 and SiC4 clusters are more stable than other clusters.
Publisher
Acta Physica Sinica, Chinese Physical Society and Institute of Physics, Chinese Academy of Sciences
Subject
General Physics and Astronomy
Cited by
4 articles.
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