Abstract
Structural and vibrational properties of and fullerenes are studied by molecular dynamics using a recently developed tight-binding potential model. It is shown that this tight-binding molecular-dynamics scheme has accuracy comparable to ab initio techniques and is very efficient for studying the finite temperature properties of fullerenes.
- Received 6 April 1992
DOI:https://doi.org/10.1103/PhysRevB.46.9761
©1992 American Physical Society