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Publication
Physical Review B
Paper
Electronic and vibrational properties of C60 at finite temperature from ab initio molecular dynamics
Abstract
A Car-Parrinello molecular-dynamics study of C60 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. © 1991 The American Physical Society.