Versatile interactions of boron fullerene b-80 with gas molecules
Data
2016
Autores
Fileti, Eudes Eterno 
Chaban, Vitaly V.
Tipo
Artigo
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Resumo
Stable all-boron fullerene B-80 supplements a family of elemental cage molecules. These molecules may initiate a drastic rise to intriguing new chemistry. The principal stability of B-80 was recently demonstrated using photoelectron spectroscopy. We report the systematic investigation of different aspects of B-80 interactions with small gas molecules-such as carbon dioxide, molecular hydrogen, hydrogen sulfide, hydrogen fluoride, ammonia and sulfur dioxide-employing density functional theory. We found peculiar interactions between B-80 and ammonia resulting in the formation of a weak boron-nitrogen covalent bond in one of their local-minimum configurations. Hydrogen fluoride maintains a weak hydrogen bond with B-80. The boron fullerene was found to be strongly polarizable, with its electron density distribution changing significantly even in the presence of low-polar gases. The binding energies of the gas molecules to B-80 are generally in direct proportion to their dipole moments. Valence bands are predominantly localized on B-80. According to the present findings, one of the prospective applications of B-80 in future may be gas capture and separation.
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Citação
Rsc Advances. Cambridge, v. 6, n. 82, p. 78684-78691, 2016.