Theoretical investigation into nano structures of boron substituted C20 fullerene and H2Adsorption on them

The MPW1PW91/6-31++G** density functional calculations were used to obtain minimum geometries and interaction energies between the molecular hydrogen and nanostructures of fullerenes C20cage),C20(bowl), C20H10(bowl), CC18H10B2(bowl) by Gaussian 98 package. In each case, H2molecule is adsorbed above the pentagonal andhexagonal sites. Using NBO analysis, the relative energies, Adsorption energy, and HOMO-LUMO gaps (HLG) are obtained. All results shownthat B atom substitution in hexa site in C20 bowl) may be suitable for th adsorption of hydrogen molecule.

Keywords:

H2 Adsorption , Bowl HeterofullereneBoron substituted , DFT