The compressive mechanical properties of C60 and endohedral M@C60 (M=Si, Ge) fullerene molecules

Tersoff-type potential based molecular dynamics (MD) simulations were performed to investigate the compressive mechanical properties of C60 and endohedral M@C60 (M=Si, Ge) fullerene molecules at the temperatures of 300, 700 and 1100 K. The molecular configurations and the force–strain curves of the compressed fullerenes were obtained, and further the mechanical properties of the fullerenes at different temperatures were compared and discussed. The results show that, 1) within the range of 300∼1100 K, temperature has little effect on the mechanical properties of the fullerenes, 2) when the compressive strain is about 8%∼15%, the fullerenes cave in at the locations of their loaded carbon atoms, and when the strain is about 28%∼32%, the fullerenes reach their own load-support limits, and 3) the supporting capabilities of C60, Si@C60 and Ge@C60 molecules have the order that C60 < Si@C60 < Ge@C60.