first principles studies on band structures and density of states of graphite surface oxides
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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.
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Journal title:
international journal of nano dimensionجلد ۴، شماره ۱، صفحات ۵۷-۶۲
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