Empirical bond polarizability model for fullerenes

S. Guha, Jose Menendez, J. B. Page, G. B. Adams

Research output: Contribution to journalArticle

105 Citations (Scopus)

Abstract

The static polarizability properties and the Raman-scattering intensities in molecular C60 and C70 are found to be well reproduced by a bond polarizability model with parameters similar to those obtained from studies of hydrocarbons. For the Raman spectrum of C60 with off-resonance infrared laser excitation, a fit using first-principles vibrational eigenvectors yields α′-α′=2.30 Å2, 2α′+α′=2.30 Å2, α=1.28 Å3 bonds and α′,-α′,=2.60 Å2, 2α′+α′=7.55 Å2, ,α=0.32 Å3 for double bonds, with (α) for the single bond arbitrarily set equal to its value in ethane, namely, 1.28 Å3. The transferability of these parameters to C70 is discussed in detail.

Original languageEnglish (US)
Pages (from-to)13106-13114
Number of pages9
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume53
Issue number19
StatePublished - May 15 1996

Fingerprint

Fullerenes
fullerenes
Raman scattering
Raman spectra
Ethane
Laser excitation
Infrared lasers
Hydrocarbons
Eigenvalues and eigenfunctions
ethane
infrared lasers
eigenvectors
hydrocarbons
excitation
single bond

ASJC Scopus subject areas

  • Condensed Matter Physics

Cite this

Empirical bond polarizability model for fullerenes. / Guha, S.; Menendez, Jose; Page, J. B.; Adams, G. B.

In: Physical Review B - Condensed Matter and Materials Physics, Vol. 53, No. 19, 15.05.1996, p. 13106-13114.

Research output: Contribution to journalArticle

Guha, S. ; Menendez, Jose ; Page, J. B. ; Adams, G. B. / Empirical bond polarizability model for fullerenes. In: Physical Review B - Condensed Matter and Materials Physics. 1996 ; Vol. 53, No. 19. pp. 13106-13114.
@article{ea78f99d1ede46998d2fd1fa5c7ec911,
title = "Empirical bond polarizability model for fullerenes",
abstract = "The static polarizability properties and the Raman-scattering intensities in molecular C60 and C70 are found to be well reproduced by a bond polarizability model with parameters similar to those obtained from studies of hydrocarbons. For the Raman spectrum of C60 with off-resonance infrared laser excitation, a fit using first-principles vibrational eigenvectors yields α∥′-α⊥′=2.30 {\AA}2, 2α⊥′+α∥′=2.30 {\AA}2, α∥-α⊥=1.28 {\AA}3 bonds and α∥′,-α⊥′,=2.60 {\AA}2, 2α⊥′+α∥′=7.55 {\AA}2, ,α∥-α⊥=0.32 {\AA}3 for double bonds, with (α∥-α⊥) for the single bond arbitrarily set equal to its value in ethane, namely, 1.28 {\AA}3. The transferability of these parameters to C70 is discussed in detail.",
author = "S. Guha and Jose Menendez and Page, {J. B.} and Adams, {G. B.}",
year = "1996",
month = "5",
day = "15",
language = "English (US)",
volume = "53",
pages = "13106--13114",
journal = "Physical Review B-Condensed Matter",
issn = "0163-1829",
publisher = "American Institute of Physics Publising LLC",
number = "19",

}

TY - JOUR

T1 - Empirical bond polarizability model for fullerenes

AU - Guha, S.

AU - Menendez, Jose

AU - Page, J. B.

AU - Adams, G. B.

PY - 1996/5/15

Y1 - 1996/5/15

N2 - The static polarizability properties and the Raman-scattering intensities in molecular C60 and C70 are found to be well reproduced by a bond polarizability model with parameters similar to those obtained from studies of hydrocarbons. For the Raman spectrum of C60 with off-resonance infrared laser excitation, a fit using first-principles vibrational eigenvectors yields α∥′-α⊥′=2.30 Å2, 2α⊥′+α∥′=2.30 Å2, α∥-α⊥=1.28 Å3 bonds and α∥′,-α⊥′,=2.60 Å2, 2α⊥′+α∥′=7.55 Å2, ,α∥-α⊥=0.32 Å3 for double bonds, with (α∥-α⊥) for the single bond arbitrarily set equal to its value in ethane, namely, 1.28 Å3. The transferability of these parameters to C70 is discussed in detail.

AB - The static polarizability properties and the Raman-scattering intensities in molecular C60 and C70 are found to be well reproduced by a bond polarizability model with parameters similar to those obtained from studies of hydrocarbons. For the Raman spectrum of C60 with off-resonance infrared laser excitation, a fit using first-principles vibrational eigenvectors yields α∥′-α⊥′=2.30 Å2, 2α⊥′+α∥′=2.30 Å2, α∥-α⊥=1.28 Å3 bonds and α∥′,-α⊥′,=2.60 Å2, 2α⊥′+α∥′=7.55 Å2, ,α∥-α⊥=0.32 Å3 for double bonds, with (α∥-α⊥) for the single bond arbitrarily set equal to its value in ethane, namely, 1.28 Å3. The transferability of these parameters to C70 is discussed in detail.

UR - http://www.scopus.com/inward/record.url?scp=0001021053&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=0001021053&partnerID=8YFLogxK

M3 - Article

AN - SCOPUS:0001021053

VL - 53

SP - 13106

EP - 13114

JO - Physical Review B-Condensed Matter

JF - Physical Review B-Condensed Matter

SN - 0163-1829

IS - 19

ER -