Original Article
First principles studies on band structures and density of states of graphite surface oxides
Authors
- N. Syarif 1, 2
Abstract
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 3D 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.