THEORY OF CHEMISORPTION OF A SINGLE HYDROGEN ATOM ON GRAPHENE
A theory of chemisorption relevant to a single hydrogen atom on a monolayer graphene is presented. The electronic structure of graphene is described within an effective-mass approximation. The chemisorption problem is investigated by using the Anderson-Newns model, which takes account of the intra-atomic electron-electron interaction on the adatom. Three different adsorption positions of the adatom are considered: directly above a C atom (position I), over a C—C bond (position II), and above the center of a hexagon of carbon atoms (position III). The adatom Green's function, the charge transfer between the chemisorbed H atom and the substrate graphene, and the adsorption energy of a single H atom are calculated. It is found that at reasonable values of the parameters entering the model, position I is the most stable one for the H atom binding to graphene.
Keywordsgraphene chemisorption Green's function methods semi-empirical models and model calculations
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