Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 114, Issue 2, Pages 963-974Publisher
AIP Publishing
DOI: 10.1063/1.1329670
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A common valence force field for polycyclic aromatic hydrocarbons (PAHs) and graphite has been used in order to explain their Raman spectra from a unified viewpoint. On this basis the correlation observed between experimental spectra has been explained and rationalized. Quantum chemical density functional theory calculations of Raman intensities of small PAHs have been also performed, supporting the conclusions obtained from the dynamical analysis. The results obtained are useful for the characterization of materials containing graphitic domains and provide some new insight on the nature of the D peak in disordered graphite. (C) 2001 American Institute of Physics.
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