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Vol. 26 No. 18 (2014): Vol 26 Issue 18

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Stability of Endohedral Hydrogen Doped Boron Nitride Nanocages: A Density Functional Theory Study

https://doi.org/10.14233/ajchem.2014.16335
S. Sayhan
Department of Chemistry, Science Faculty, Ege University, 35100 Bornova, Izmir, Turkey *Corresponding author: Fax: +90 232 3888264; Tel: +90 232 3112395; E-mail: armagan.kinal@ege.edu.tr
A. Kinal
Department of Chemistry, Science Faculty, Ege University, 35100 Bornova, Izmir, Turkey

Corresponding Author(s) : A. Kinal

armagan.kinal@ege.edu.tr

Asian Journal of Chemistry, Vol. 26 No. 18 (2014): Vol 26 Issue 18

Abstract

In this study, the stabilization energies of the nH2@BmNm complexes (m = 12, 24, 36, 48, 60) have been determined by exploiting several density functional theory methods, namely B3LYP, PBE1PBE and wB97X-D. Among these density functional theory methods, wB97X-D is found to be the most appropriate for the systems involving H2 doping in boron nitride nanocages. It predicted that the smallest nanocage, B12N12, has no stable complex and the H2@B24N24, 2H2@B36N36, 4H2@B48N48 and 7H2@B60N60 complexes are the most stable hydrogen-boron nitride complexes. Accordingly, it is found that the number of hydrogen molecules doped inside the most stable complex of each nanocage quadratically depends on nanocage size. This indicates that as the size of nanocage, as well as, the size of the endohedral cavity increases more stable nH2@BmNm complexes are formed.

Keywords

Boron nitride nanocages Hydrogen storage Endohedral doping Density functional theory
Sayhan, S., & Kinal, A. (2014). Stability of Endohedral Hydrogen Doped Boron Nitride Nanocages: A Density Functional Theory Study. Asian Journal of Chemistry, 26(18), 5935–5939. https://doi.org/10.14233/ajchem.2014.16335
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