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

Document Type: Reasearch Paper

Author

Department of Chemistry, Faculty of Mathematics and Natural Sciences, University of Indonesia, INDONESIA. Department of Chemistry, Faculty of Mathematics and Natural Sciences, Sriwijaya University, INDONESIA.

10.7508/ijnd.2013.01.007

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.

Keywords