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

• 来源期刊: 中国物理快报（英文版）
• 年，卷（期）: 2013,（10）
• 页码范围: 124-127
• 页数: 4页
• 语种: 英文
• DOI: 10.1088/0256-307X/30/10/106101

摘要

We present a systematical study on the possible stable structures of C60-xSix(x =1-12) fullerenes using firstprinciples 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.