Electronic and vibrational properties of <span class="aps-inline-formula"><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><mrow><msub><mrow><mi mathvariant="normal">C</mi></mrow><mrow><mn>60</mn></mrow></msub></mrow></math></span> at finite temperature from <i>ab initio</i> molecular dynamics

Bradley P. Feuston; Wanda Andreoni; Michele Parrinello; Enrico Clementi

doi:10.1103/PhysRevB.44.4056

Rapid Communication

Electronic and vibrational properties of $C_{60}$ at finite temperature from ab initio molecular dynamics

Bradley P. Feuston, Wanda Andreoni, Michele Parrinello, and Enrico Clementi

Phys. Rev. B 44, 4056(R) – Published 15 August 1991

Abstract

A Car-Parrinello molecular-dynamics study of $C_{60}$ in the fullerene structure has been performed. The ground-state properties were calculated and found to be in agreement with other theoretical estimates. The finite-temperature properties of such clusters are computed. These can be directly compared to experiments performed at finite temperature. The comparison is very favorable for structural, vibrational, and electronic properties.