Structure and dynamics ofC60andC70from tight-binding molecular dynamics

C. Z. Wang, C. T. Chan, K. M. Ho
1992 Physical Review B (Condensed Matter)  
Structural and vibrational properties of C6o and C70 fullerenes are studied by molecular dynamics using a recently developed tight-binding potential model. It is shown that this tight-binding moleculardynamics scheme has accuracy comparable to ab initio techniques and is very eScient for studying the finite temperature properties of fullerenes.
doi:10.1103/physrevb.46.9761 pmid:10002789 fatcat:77lwnhoymna77iaqv64wmwumcy