Vibrational spectrum and electronic structure of C60-fullerene in an external electric field
Department of Physics, Voronezh State University, Universitetskaya
pl. 1, 394006
Received in final form: 10 November 2014
Published online: 24 March 2015
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 Hg(1), Ag(1), Hu(2), Hg(4), Hg(5), Hg(6), Hg(7), Ag(2), Hg(8) in the IR-spectrum and Gu(3), Gu(6), Hu(7) in the Raman-spectrum. The splitting and shift of the hu, t1u and t1g orbitals due to the quadratic Stark effect was revealed. The possibility of the optically forbidden hu-t1u and permitted hu-t1g energy gaps modulation up to 0.420 and 0.228 eV by a strong electric field was demonstrated.
Key words: Molecular Physics and Chemical Physics
© EDP Sciences, Società Italiana di Fisica, Springer-Verlag 2015