Modeling of graphite oxide

被引：717

作者：

Boukhvalov, D. W. ^{[1
]}

Katsnelson, M. I. ^{[1
]}

机构：

[1] Radboud Univ Nijmegen, Inst Mol & Mat, NL-6525 AJ Nijmegen, Netherlands

来源：

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY | 2008年 / 130卷 / 32期

关键词：

D O I：

10.1021/ja8021686

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

Based on density functional calculations, optimized structures of graphite oxide are found for various coverages 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.

引用

页码：10697 / 10701

页数：5