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First-principles DFT levels of calculations have been carried out in order tostudy the structural stability and electronic properties of hydrogen passivatedgraphene (H-graphene) clusters. Two different shaped clusters, rectangular andcircular, consisting of 6 to 160 carbon atoms and hydrogen termination at thezigzag boundary edges have been studied. The relative stability of rectangularshaped cluster consisting 96 C-atoms found to be 1.5% greater than that ofcircular shape cluster consisting same number of C-atoms. In comparing circularand rectangular cluster containing same number of C-atoms, the HOMO-LUMO gap offormer have been predicted to be 2.159 eV and that of later just 0.346 eV.Adsorption of oxygen atom on H-graphene with different schemes including singlesided, both sided and high concentration adsorption, was also studiedsystematically through first-principles DFT calculations by taking fourdifferent H-graphene clusters.

First-principles DFT study for the structural stability of Hydrogen  passivated graphene (H-graphene) and atomic adsorption of oxygen on  H-graphene with different schemes