Ground States of Silicon-Multisubstituted Fullerene: First-Principles Calculations and Monte Carlo Simulations  

作　　者：FAN Bing-Bing SHI Chun-Yan ZHANG Rui JIA Yu 范冰冰;史春燕;张锐;贾瑜(School of Materials Science and Engineering,Zhengzhou University,Zhengzhou 450001;School of Physics and Engineering,Zhengzhou University,Zhengzhou 450001)

机构地区：[1]School of Materials Science and Engineering,Zhengzhou University,Zhengzhou 450001 [2]School of Physics and Engineering,Zhengzhou University,Zhengzhou 450001

出　　处：《Chinese Physics Letters》2013年第10期124-127,共4页中国物理快报（英文版）

基　　金：Supported by the National Natural Science Foundation of China under Grant Nos 50972132 and 51172213.

摘　　要：We present a systematical study on the possible stable structures of C_(60-x)Si_(x)(x=1–12)fullerenes using first-principles calculations combined with Monte-Carlo simulations.The initial fullerenes randomly substituting with silicon atoms are firstly generated and then their total energies are calculated quickly.The ground-state structures are found by the annealing process where Si atoms exchange their positions with C atoms.The stable structures are finally obtained through first-principles calculations with high precision.For the cases with a small amount of Si atoms(x≤4),results similar to those report previously are achieved.Some new stable Si-doped fullerenes with more Si atoms are also predicated.The results show that Si atoms in the C_(60-x)Si_(x)(x≤4)fullerenes have a trend of segregation with C atoms.The minimum-energy structure changes from a chemical unstable state to a chemical stable state when x≥8.

关 键 词：SUBSTITUTED CALCULATIONS finally 

分 类 号：O61[理学—无机化学]