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

Document Type : Reasearch Paper

Author

• N. Syarif

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

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

20.1001.1.20088868.2013.4.1.7.6

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