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

International Journal of Nano Dimension

مقاله 8، دوره 4، شماره 1، آبان 2013، صفحه 57-62   

نوع مقاله: Reasearch Paper

شناسه دیجیتال (DOI): 10.7508/ijnd.2013.01.007

نویسنده

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.

چکیده

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.

کلیدواژه‌ها

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