First principles studies on band structures and density of states of graphite surface oxides
Publish place: International Journal of Nano Dimension، Vol: 4، Issue: 1
Publish Year: 1392
نوع سند: مقاله ژورنالی
زبان: English
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شناسه ملی سند علمی:
JR_IJND-4-1_007
تاریخ نمایه سازی: 24 تیر 1401
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 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.
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Authors
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.