C_(60)、M@C_(60)(M=Si,Ge)富勒烯分子的压缩力学特性

Compressive mechanical characters of C_(60) and M@C_(60)(M=Si, Ge) fullerene molecules

采用基于Tersoff势的分子动力学方法,模拟了温度T=300、700和1100K下C_(60)、M@C_(60)(M=Si,Ge)富勒烯分子的对径压缩过程。根据模拟结果,讨论了温度T对3种富勒烯分子压缩力学特性的影响以及它们压缩力学特性的差异。研究表明,在300～1100K范围内,温度T对C_(60)、M@C_(60)(M=Si,Ge)分子压缩力学特性无显著影响;当压缩应变至8%～16%左右,各富勒烯分子在加载点处开始“塌陷”,当压缩应变至28%～32%左右,各富勒烯达到承载极限;C60、Si@C60、Ge@C60分子依次具有由低到高的承载能力。

Tersoff potential based molecular dynamics (MD) simulations were performed to investigate the compressive mechanical characters of C60, M@C60(M=Si, Ge) fullerene molecules at the temperature of 300, 700 and 1100 K. The present study shows that, within the range of 300-1100 K, temperature has little effect on compressive mechanical characters of the C60 and M@C60 (M=Si, Ge) fullerenes, when the compressive strain reaches about 8%-16%, the fullerenes cave in at the locations of their loaded carbon atoms, when the strain was up to about 28%-32%, the fullerenes reach their own load-support limits, and the load support capability of C60, Si@C60 and Ge@C60 molecules has the order of C606060.