We present a study of the charge-induced vibrational frequency shifts of the Raman active modes in the C60n- molecules performed in the framework of a four-parameter transferable bond-charge model. The calculated relative shifts compare quite well with the existing experimental data and the residual discrepancies are in reasonable agreement with the vibronic shifts as given by ab initio calculations. For the half-filled conduction electronic shell (C603- configuration), the dominant contribution to the electron-phonon coupling constant is seen to arise from low-frequency Hg modes. © 1994 The American Physical Society.
Sanguinetti, S., Benedek, G. (1994). Charge-induced Vibrational Shifts and Vibronic Coupling-constant In Charged C-60(n-). PHYSICAL REVIEW. B, CONDENSED MATTER, 50(20), 15439-15441 [10.1103/PhysRevB.50.15439].
Charge-induced Vibrational Shifts and Vibronic Coupling-constant In Charged C-60(n-)
SANGUINETTI, STEFANO;BENEDEK, GIORGIO
1994
Abstract
We present a study of the charge-induced vibrational frequency shifts of the Raman active modes in the C60n- molecules performed in the framework of a four-parameter transferable bond-charge model. The calculated relative shifts compare quite well with the existing experimental data and the residual discrepancies are in reasonable agreement with the vibronic shifts as given by ab initio calculations. For the half-filled conduction electronic shell (C603- configuration), the dominant contribution to the electron-phonon coupling constant is seen to arise from low-frequency Hg modes. © 1994 The American Physical Society.
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