Simulation of Raman spectra of C and C by non-orthogonal tight-binding molecular dynamics |
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Authors: | TA Beu J Onoe K Takeuchi |
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Institution: | (1) The Institute of Physical and Chemical Research (RIKEN), Wako-shi, 351-01 Saitama, Japan, JP |
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Abstract: | A non-orthogonal tight-binding molecular-dynamics formalism is used to simulate Raman spectra of the fullerene molecules C60 and C70. Two parametrization schemes for the Hamiltonian and the overlap matrix elements are investigated. The considered molecules
are excited randomly and the Fourier transform of the displacement autocorrelation function is employed to extract the vibrational
properties. Fair agreement with experiment and with force-constant and ab initio calculations is achieved, with comparatively smaller maximum errors in the frequencies than for other molecular dynamics
or semi-empirical calculations from the literature.
Received 4 February 1999 and Received in final form 28 November 1999 |
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Keywords: | PACS 31 15 Qg Molecular dynamics and other numerical methods - 71 20 Tx Fullerenes and related materials intercalation compounds - 33 20 Fb Raman and Rayleigh spectra (including optical scattering) |
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