Modeling of graphite oxide

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dc.creatorBoukhvalov, Danil W.
dc.creatorKatsnelson, Mikhail I.
dc.date2008-04-04
dc.date2008-06-10
dc.date.accessioned2026-07-07T10:00:32Z
dc.date.available2026-07-07T10:00:32Z
dc.descriptionBased on density functional calculations, optimized structures of graphite oxide are found for various coverage by oxygen and hydroxyl groups, as well as their ratio corresponding to the minimum of total energy. The model proposed describes well known experimental results. In particular, it explains why it is so difficult to reduce the graphite oxide up to pure graphene. Evolution of the electronic structure of graphite oxide with the coverage change is investigated.
dc.description12 pages, 7 figures. Discussion about reduction to pure graphene and several references added. Methodological part expanded. Accepted to J. Am. Chem. Soc
dc.identifierhttps://arxiv.org/abs/0804.0784
dc.identifierhttp://arxiv.org/abs/0804.0784
dc.identifierJ. Am. Chem. Soc. 2008; 130(32); 10697-10701
dc.identifierdoi:10.1021/ja8021686
dc.identifier.urihttp://salesiana.dossiersoluciones.com/handle/123456789/168346
dc.subjectMaterials Science
dc.titleModeling of graphite oxide
dc.typetext

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