Abstract
Motivated by the controversial experimental conclusions on the affinity of few layergraphenes (FLGs) towards hydrogen plasma, we systematically investigate thehydrogenation of FLGs within the framework of density functional theory. The approachinghydrogen atoms from both sides of an FLG induce a structural transition from a layeredstructure into a hydrogen passivated thin diamond film (HP-TDF). The very low transitionbarrier of FLG hydrogenation indicates the feasibility of FLG hydrogenation through theproposed mechanism. The increasing formation energy with the thickness of FLGs impliesthat hydrogenation of single layer graphene is easier than that of FLG, which is inagreement with most experimental observations. Moreover, the electronic propertiesof HP-TDFs and the hydrogenated bilayer graphene ribbons are also studied.
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