First principles studies on band structures and density of states of graphite surface oxides

Graphite oxide constitutes carbon network with oxygen atoms both on hexagonal arrangement and the edge sites. Structural and electronic properties for graphite-oxygen complexes have been explored using first-principles total-energy calculations within the local density approximation (LDA). Band structures and density of states for the propose carbon ۳D models are reported. A finite energy gap and planarity of graphene layer emerges for the oxygen-functionalized graphite, therefore its value varies with the ratio of carbon to oxygen and sites on carbon network.

کلیدواژه ها:

Graphite oxides ، Band Structure ، Density of states ، Local Density Approximation ، First-principles