Versatile interactions of boron fullerene b-80 with gas molecules

Versatile interactions of boron fullerene b-80 with gas molecules

Author Colherinhas, Guilherme Google Scholar
Fileti, Eudes Eterno Autor UNIFESP Google Scholar
Chaban, Vitaly V. Autor UNIFESP Google Scholar
Abstract 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.
Keywords C-60 Fullerene
Ionic Liquids
Electronic-Structures
Interaction Mechanism
Density
Polarization
Potentials
Solvation
Graphene
Clusters
Language English
Sponsor FAPEG
CNPq
FAPESP
CAPES
Date 2016
Published in Rsc Advances. Cambridge, v. 6, n. 82, p. 78684-78691, 2016.
ISSN 2046-2069 (Sherpa/Romeo, impact factor)
Publisher Univ Sao Paulo, Fac Saude Publica
Extent 78684-78691
Origin http://dx.doi.org/10.1039/c6ra15793a
Access rights Closed access
Type Article
Web of Science ID WOS:000382539300053
URI http://repositorio.unifesp.br/handle/11600/49415

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