@Article{IntlJHydrogenEnergy_40_12721,
author = {M. Sharma and D. Sethio and V. D'Anna and H. Hagemann},
title = {{Theoretical study of B$_{12}$H$_{n}$F$_{(12-n)}^{2-}$ species}},
journal= {Intl. J. Hydrogen Energy},
ISSN = {0360-3199},
volume= {40},
number= {37},
pages = {12721-12726},
url = {http://linkinghub.elsevier.com/retrieve/pii/S036031991501928X},
eprint= {http://www.unige.ch/sciences/chifi/publis/refs_pdf/ref01484.pdf},
doi= {10.1016/j.ijhydene.2015.07.125},
keywords= {closoboranes;hydrogen storage;DFT on closoboranes},
abstract = {{B$_{12}$H$_{12}^{2-}$ can be formed during the thermal decomposition of metal borohydrides (M(BH$_{4}$)$_{x}$). Halogen ions such as fluoride or chloride can contribute to destabilize the BH$_{4}^{-}$ ions. Hydride and fluoride mixed species like B$_{12}$H$_{n}$F$_{(12-n)}^{2-}$ will be probable products after hydrogen release from mixed boro-hydride-fluoride (BH$_{x}$F$_{(4-x)}^{-}$) or borohydride-borofluoride systems (BH$_{4}^{-}$, BF$_{4}^{-}$). Various number of isomers are possible for B$_{12}$H$_{n}$F$_{(12-n)}^{2-}$ (n = 2{\frac{ }{ }}11). DFT calculations were performed on isolated ions of all the possible isomers for (n = 0{\frac{ }{ }}3, 9{\frac{ }{ }}12), using B3LYP functionals and 6-31G(d,p) basis set. Relative stability, vibrational and NMR spectroscopy of these isomers are discussed and compared with available experimental data.}},
year = {2015}
}