Published July 15, 1993
| Version v1
Journal article
First-principles study of vibrational modes in icosahedral C60
Creators
- 1. Center for Theoretical Studies of Physical Systems, Clark Atlanta University, Atlanta, Georgia 30314 (United States)
- 2. Ames Laboratory, Department of Physics and Astronomy, Iowa State University, Ames, Iowa 50011 (United States)
Description
The vibrational spectrum of the C60 molecule is calculated using first-principles density-functional theory. Our approach is based on a combination of the all-electron local-density functional method with group-theoretical analysis. The calculated vibrational frequencies of the icosahedral C60 molecule are found to be in excellent agreement with the experimental data available from Raman, infrared, and neutron inelastic-scattering measurements
Additional details
Publishing Information
- Journal Title
- Physical Review. B, Condensed Matter
- Journal Volume
- 48
- Journal Issue
- 3
- Journal Page Range
- p. 1884-1887.
- ISSN
- 0163-1829
- CODEN
- PRBMDO
INIS
- Country of Publication
- United States
- Country of Input or Organization
- United States
- INIS RN
- 24073662
- Subject category
- S74: ATOMIC AND MOLECULAR PHYSICS;
- Descriptors DEI
- BOND LENGTHS; FULLERENES; GROUP THEORY; INFRARED SPECTRA; NEUTRON DIFFRACTION; RAMAN SPECTRA; VIBRATIONAL STATES
- Descriptors DEC
- CARBON; COHERENT SCATTERING; DIFFRACTION; ELEMENTS; ENERGY LEVELS; EXCITED STATES; MATHEMATICS; NONMETALS; SCATTERING; SPECTRA