【摘 要】
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Theoretical Investigation on the Structural Stability and Electronics Properties of 3C-SiC Nanocrystals Ya-Ting Wang and Xiao-Bao Yang(email:scxbyang～scut.edu.cn
【出 处】
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第十三届国际凝聚态理论与计算材料学会议(The 13th International Conference on Con
论文部分内容阅读
Theoretical Investigation on the Structural Stability and Electronics Properties of 3C-SiC Nanocrystals Ya-Ting Wang and Xiao-Bao Yang(email:scxbyang～scut.edu.cn) Department of Physics, South China University of Technology, Guangzhou 510640, P.R.China Abstract: We have investigated the structural stabilities of hydrogen passivated 3C-SiC nanocrystals using the first principle calculations combined with Wang-Landau algorithm.Using the bond energy model, we distinguish the unequivalent structures by the number of Si-C, C-H and Si-H bonds, which should be visited in the same probabilities according to the Wang-Landau algorithm.
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