▎ 摘　　要

Graptiene is a zero gap semiconductor. A small or moderate band gap is essential for applications in nanoelectronics. The band gap it opening through functionalization is Widely reported. The highly planar surface IS inert to adsorb chemical species. Moreover the adsorption mechanism depends on the chemical nature of the species. In this study, we have investigated the,chemical activity of graphene with hydrogen, oxygen atoms and BH3 molecules using ab initio density functional theory with an aim of achieving band gap opening. The functionalization with H atoms leads to the opening of a wide band gap in graphene whereas in the case of O a small gap opens up. The interaction of BH3 with graphene is weak and there is no change in the band structure of graphene.