TY - JOUR
T1 - Raman cross section for the pentagonal-pinch mode in buckminsterfullerene C60
AU - Lorentzen, J. D.
AU - Guha, S.
AU - Menendez, Jose
AU - Giannozzi, P.
AU - Baroni, S.
N1 - Funding Information:
This work was partially supported by the US National Science Foundation under Grants DMR-9058343 and DMR 9624102. One of us (JM) thanks John B. Page for numerous discussions and constant encouragement.
PY - 1997/5/16
Y1 - 1997/5/16
N2 - The Raman cross section for the pentagonal pinch mode of C60 at 1469 cm-1 has been determined at a laser excitation wavelength λL = 752.5 nm. The experimental value, dσ/dΩ = (2.09 ± 0.29) × 10-29 cm2/sr, is found to be in good agreement with predictions from an ab initio calculation based on density functional perturbation theory. A simple bond polarizability model with parameters obtained from hydrocarbon Raman measurements yields Raman intensities in C60 within one order of magnitude of the experimental data.
AB - The Raman cross section for the pentagonal pinch mode of C60 at 1469 cm-1 has been determined at a laser excitation wavelength λL = 752.5 nm. The experimental value, dσ/dΩ = (2.09 ± 0.29) × 10-29 cm2/sr, is found to be in good agreement with predictions from an ab initio calculation based on density functional perturbation theory. A simple bond polarizability model with parameters obtained from hydrocarbon Raman measurements yields Raman intensities in C60 within one order of magnitude of the experimental data.
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U2 - 10.1016/S0009-2614(97)00337-0
DO - 10.1016/S0009-2614(97)00337-0
M3 - Article
AN - SCOPUS:0031574866
SN - 0009-2614
VL - 270
SP - 129
EP - 134
JO - Chemical Physics Letters
JF - Chemical Physics Letters
IS - 1-2
ER -