Ground States of Silicon-Multisubstituted Fullerene: First-Principles Calculations and Monte Carlo Simulations
FAN Bing-Bing1,2, SHI Chun-Yan1, ZHANG Rui1**, JIA Yu2
1School of Materials Science and Engineering, Zhengzhou University, Zhengzhou 450001 2School of Physics and Engineering, Zhengzhou University, Zhengzhou 450001
Abstract：We present a systematical study on the possible stable structures of C60?xSix (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 C60?xSix (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.
. [J]. 中国物理快报, 2013, 30(10): 106101-106101.
FAN Bing-Bing, SHI Chun-Yan, ZHANG Rui, JIA Yu. Ground States of Silicon-Multisubstituted Fullerene: First-Principles Calculations and Monte Carlo Simulations. Chin. Phys. Lett., 2013, 30(10): 106101-106101.
2013, Vol. 30 
