Eur. Phys. J. D (2015) 69: 87
https://doi.org/10.1140/epjd/e2015-50440-2

Regular Article

Vibrational spectrum and electronic structure of C₆₀-fullerene in an external electric field

Department of Physics, Voronezh State University, Universitetskaya pl. 1, 394006 Voronezh, Russia

^a e-mail: a.tuchin@bk.ru

Received: 10 June 2014
Received in final form: 10 November 2014
Published online: 24 March 2015

Abstract

Evolutions in the restructuring of vibrational spectrum and electronic structure of fullerene C₆₀ in the electric field within the range of values E = 0−0.5 V/Å were investigated using the density functional theory. It was found that the electric field shifted and activated vibrational modes H_g(1), A_g(1), H_u(2), H_g(4), H_g(5), H_g(6), H_g(7), A_g(2), H_g(8) in the IR-spectrum and G_u(3), G_u(6), H_u(7) in the Raman-spectrum. The splitting and shift of the h_u, t_1u and t_1g orbitals due to the quadratic Stark effect was revealed. The possibility of the optically forbidden h_u-t_1u and permitted h_u-t_1g energy gaps modulation up to 0.420 and 0.228 eV by a strong electric field was demonstrated.