Modeling of graphite oxide

Details Modeling of graphite oxide Modeling of graphite oxide

2008-04-04

arxiv.org/abs/0804.0784v2

J. Am. Chem. Soc. 2008; 130(32); 10697-10701

Physics

Condensed Matter

Materials Science

12 pages, 7 figures. Discussion about reduction to pure graphene and several references added. Methodological part expanded. A

Scientific paper

10.1021/ja8021686

Based 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.

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