Electronic and vibrational properties of the C-60 molecule

Citation
E. Alonso-marroquin et al., Electronic and vibrational properties of the C-60 molecule, REV MEX FIS, 44, 1998, pp. 18-21
Citations number
8
Categorie Soggetti
Physics
Journal title
REVISTA MEXICANA DE FISICA
ISSN journal
0035001X → ACNP
Volume
44
Year of publication
1998
Supplement
3
Pages
18 - 21
Database
ISI
SICI code
0035-001X(199812)44:<18:EAVPOT>2.0.ZU;2-N
Abstract
We have studied the electronic and vibrational properties of the C-60 molec ule by means of simplified models where only st few parameters are adjusted to experimental data. For the electronic part we use an independent electr on model with a central Morse potential corrected by splitting the spherica l degeneracy by properly including the icosahedral symmetry given rise to t he LUMO and HOMO states. The vibrational spectra is obtained by solving the corresponding secular equation using a Born-Mayer type potential with two parameters adjusted to Raman and IR spectra. The results of our model are c ompared with some of the best ab initio calculations, phenomenological mode ls and experimental data. We found in general a good agreement for the vibr ational spectrum particularly for the high frequency part. Since in our mod el contains only two parameters we are not able to reproduce accurately the whole spectra. The main contribution of this model is its simplicity to ex tract most of the gross features of the C-60 molecule without cumbersome co mputation.