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Mechanical properties of solid C60 studied with density functional tight binding method augmented by an empirical dispersion term
Journal of Physics Condensed Matter (2008)
  • Chao Feng, Department of Physics and Materials Science, City University of Hong Kong, Hong Kong SAR, P. R. China
  • Chong Zhang, Department of Physics and Materials Science, City University of Hong Kong, Hong Kong SAR, P. R. China
  • Ruiqin Zhang, Department of Physics and Materials Science, City University of Hong Kong, Hong Kong SAR, P. R. China
  • Thomas Frauenheim, Bremen Center for Computational Material Science, University Bremen, Bremen, Germany
  • Michel A. Van Hove, Department of Physics and Materials Science, City University of Hong Kong, Hong Kong SAR, P. R. China
Abstract
The bulk modulus of solid fcc C60 was calculated with a density-functional tight-binding method, augmented by an empirical van der Waals force. The predictedmodulus of 9.1 GPa is in good agreement with the experimental measurements. We found that the geometric structures of C60 molecules in the solid fcc phase are considerably changed under strong compression, due to variations in the type of hybridization of carbon atoms. We also observed a reduction of the HOMO-LUMO gap under compression which is attributed to the overlap of π orbitals from neighboring C60 molecules. Finally, we showed that the dispersion energy correction in the adopted scheme plays an essential role for the quantitative description of the weakly bound C60 solid.
Disciplines
Publication Date
2008
DOI
10.1088/0953-8984/20/27/275240
Citation Information
Chao Feng, Chong Zhang, Ruiqin Zhang, Thomas Frauenheim, et al.. "Mechanical properties of solid C60 studied with density functional tight binding method augmented by an empirical dispersion term" Journal of Physics Condensed Matter Vol. 20 Iss. 27 (2008) ISSN: 1361648X
Available at: http://works.bepress.com/mavanhove/90/