caa a22 4500 445365331 CHVBK 20180317142928.0 cr unu---uuuuu 170323e20110701xx s 000 0 eng 10.1007/s10909-011-0356-y doi (NATIONALLICENCE)springer-10.1007/s10909-011-0356-y Ab Initio Study of Hydrogen Interaction with Defective BC2N Nanotubes [Elektronische Daten] [J. Rossato, R. Baierle] The spin polarized density functional theory is used to investigate the incorporation of hydrogen adatoms and the interaction between molecular H2 with antisites and vacancies in both zigzag (4,0) and armchair (3,3) BC2N nanotubes. We find that the presence of antisites and vacancies increases the binding energy of hydrogen adatoms on the tube surface. In the most stable antisites (CB, CN, NCI and BCII), the hydrogen adatoms bind preferentially on carbon atoms of the defective site (CB, and CN) or closer to it (NCI and BCII). For a single adsorbed H, the calculated binding energies show that the H adsorption on a carbon vacancy (VCII) is the most stable site with a binding energy of −4.23eV. The adsorption of a second H atom near the previous one is an exothermic process compared to of a single H2 molecule physisorbed on the nanotube surface. Springer Science+Business Media, LLC, 2011 BCN nationallicence Nanotubes nationallicence Defects nationallicence Ab initio calculations nationallicence Hydrogen storage nationallicence Rossato J. Centro Universitário Franciscano, 97010-032, Santa Maria, RS, Brazil aut Baierle R. Departamento de Física, Universidade Federal de Santa Maria, 97105-900, Santa Maria, RS, Brazil aut Journal of Low Temperature Physics Springer US; http://www.springer-ny.com 164/1-2(2011-07-01), 41-53 0022-2291 164:1-2<41 2011 164 10909 https://doi.org/10.1007/s10909-011-0356-y text/html Onlinezugriff via DOI 1 research-article jats NATIONALLICENCE 856 40 https://doi.org/10.1007/s10909-011-0356-y text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Rossato J. Centro Universitário Franciscano, 97010-032, Santa Maria, RS, Brazil aut NATIONALLICENCE 700 1- Baierle R. Departamento de Física, Universidade Federal de Santa Maria, 97105-900, Santa Maria, RS, Brazil aut NATIONALLICENCE 773 0- Journal of Low Temperature Physics Springer US; http://www.springer-ny.com 164/1-2(2011-07-01), 41-53 0022-2291 164:1-2<41 2011 164 10909 Metadata rights reserved Springer special CC-BY-NC licence nationallicence BK010053 XK010053 XK010000 NATIONALLICENCE NATIONALLICENCE NL-springer