Interaction of water on boron nitride fullern like-structurs: a computational study

Interaction of H2O molecule and BN fullerene like structures was studied based on the density functional theory. The H2O molecule is adsorbed on the surface of BN fullerene like structures. All calculations were performed using DFT within M062X method and has been widely used in the nanostructure studies. 6-311G** all electron basis sets were used for the optimization, frontier molecular orbital (FMO) analyses, and energy calculations. The adsorption energies of H2O on B16N16 and B24N24 fullerene – like structures via O to B atoms were estimated to ranging from -0.694 eV to -0.923 eV and -0.459 eV to -0.605 eV respectively, and via H atoms of H2O to B atoms were estimated to ranging from -0.694 eV to -0.921 eV and -0.593eV to -0.599 eV respectively. The most stable adsorption configurations are those in which the O or H atoms of H2O are adsorbed to the B atoms of B16N16 and B24N24 fullerenes – like structures. The HOMO-LUMO gap of H2O adsorption energies on BN fullerene like structures i.e. B16N16 and B24N24 are about 8.90 eV and 8.58 eV has reduced by as much as 0.21eV and 0.17 eV compared to that of the pristine B16N16 and B24N24 respectively.