Adsorption of atomic hydrogen on the surface of the boron-carbon nanotubes

• Published in: Russian journal of general chemistry Vol. 83; no. 8; pp. 1580 - 1585
• Main Authors: Boroznin, S. V., Zaporotskova, I. V., Boroznina, E. V., Polikarpov, D. I.
• Format: Journal Article
• Language: English
• Published: Boston Springer US 01-08-2013
• Subjects: Chemistry; Chemistry and Materials Science; Chemistry/Food Science; From Materials of All-Russian Conference “Chemistry of Surface and Nanotechnology”; Boron Atom; Boron; Carbon Nanotubes; General Chemistry; Adsorption Energy
• ISSN: 1070-3632; 1608-3350
• DOI: 10.1134/S1070363213080173

Results of theoretic studies of geometrical, electronic, and energy composition of monolayer boron-carbon BC
3
nanotubes of the zig-zag type (
n
, 0) and the cylindrical symmetry are presented. The mechanism of adsorption of atomic hydrogen on the outer surface of the boron-containing BC
3
-nanotubes of the (6, 0) type is studied. The calculations are carried out on the basis of models of the ion-incorporated covalent-cyclic cluster using the semiempiric MNDO scheme and density functional (DFT) methods.