Electronic Resource
College Park, Md.
:
American Institute of Physics (AIP)
The Journal of Chemical Physics
115 (2001), S. 3769-3778
ISSN:
1089-7690
Source:
AIP Digital Archive
Topics:
Physics
,
Chemistry and Pharmacology
Notes:
The analysis of the tensors of polarizability derivatives, computed with quantum-chemical methods for several large polycyclic aromatic hydrocarbon molecules, allows to rationalize the origin of the Raman D line observed in disordered graphites as due to a relaxation of the phonon selection rules. It is shown that a minimal rearrangement of the atomic and electronic structure in a lattice different from that of a perfect graphite crystal causes a selective activation of a specific totally symmetric phonon whose frequency falls in the region of the D band and whose motion is dominated by the breathing vibration of aromatic rings. We numerically proof this conjecture on the basis of polarizability derivatives obtained with Density Functional Theory calculations. © 2001 American Institute of Physics.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1063/1.1381529
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