New insight into the structure of the C60Sc20 cluster: bonding, vibrational and optical properties.

Abstract

Recently, a new stable C60Sc20 cluster has been proposed. Its structure has Th symmetry and a large HOMO-LUMO gap value. In this communication a systematic study of its bonding, IR, Raman and absorption spectra has been carried out. Its calculated absorption spectrum features four peaks located at 1.34, 1.6, 1.87 and 2.1 eV. Moreover its Raman and IR… (More)
DOI: 10.1039/c6cp01206j

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