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First principles study of the structure, electronic state and stability of SinCm anions |
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| Authors: | Zhen-Yi Jiang Xiao-Hong Xu Hai-Shun Wu Fu-Qiang Zhang and Zhi-Hao Jin |
| Institution: | a Multidisciplinary Materials Research Center, Xi’an Jiaotong University, Xi’an Shaanxi Province 710049, People’s Republic of China b School of Material Science and Engineering, Xi’an Jiaotong University, Xi’an Shaanxi Province 710049, People’s Republic of China c Institute of Material Chemistry, Shanxi Normal University, Linfen 041004, People’s Republic of China |
| Abstract: | Structure, electronic state and energy of SinC? and SinC?2 (n=1–7) anions have been investigated using the density functional theory. Structural optimization and frequency analysis are performed at the level B3LYP/6-311G(d). The charged-induced structural changes in these anions have been discussed. The strong C–C bond is also favored over C–Si bonds in the SinC?m anions in comparison with corresponding neutral cluster. Among different SinC? and SinC?2 (n=1–7) anions, Si3C?, Si5C? and Si2C?2 are most stable. Their stability has a decreasing tendency with the increase in the size of these clusters. |
| Keywords: | Cluster Silicon carbide DFT theory Anion Stability |
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