Acta Physica Sinica, Volume. 68, Issue 24, 247302-1(2019)
The stability and electronic structure properties of graphene fumigated by nitric acid are systematically studied by the first-principles method based on ultrasoft pseudopotentials. The model of graphene oxide fumigated by nitric acid is built based on the 2 × 2 supercell model with orthogonal graphene unit cells, which contains 15 carbon and 2 oxygen atoms. The results show that the fumigated graphene containing a carbon atom bonded to an oxygen atom is a stable structure with lower energy, which is consistent with the experimental result. In addition, the mechanical stability analysis shows
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Qi-Min Lin, Xia Zhang, Qi-Chao Lu, Yan-Bin Luo, Jian-Gong Cui, Xin Yan, Xiao-Min Ren, Xue Huang.
Received: Aug. 29, 2019
Accepted: --
Published Online: Sep. 17, 2020
The Author Email: Cui Jian-Gong (jgcui@nuc.edu.cn)