Theoretical Investigation of C_60 IR Spectrum

Details Theoretical Investigation of C_60 IR Spectrum Theoretical Investigation of C_60 IR Spectrum

1996-02-16

arxiv.org/abs/cond-mat/9602095v2

Physics

Condensed Matter

17 pages, 5 Postscript figures, Fig. 3 of scanned quality; Accepted to PRB; (Original submission failed for the source file)

Scientific paper

10.1103/PhysRevB.53.13864

A semi-empirical model of the infrared (IR) spectrum of the C$_{60}$ molecule is proposed. The weak IR-active modes seen experimentally in a C$_{60}$ crystalline sample are argued to be combination modes caused by anharmonicity. The origin of these 2-mode excitations can be either mechanical (anharmonic interatomic forces) or electrical (nonlinear dipole-moment expansion in normal modes coordinates). It is shown that the electrical anharmonicity model exhibits basic features of the experimental spectrum while nonlinear dynamics would lead to a qualitatively different overall picture.

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