论文名称：The Interaction between Graphene and Oxygen Atom
论文类型：期刊论文
发表刊物：OPEN PHYSICS
收录刊物：SCIE
卷号：14
期号：1
页面范围：690-694
ISSN号：2391-5471
关键字：Graphene; Density functional theory; Potential energy surface; Radical regioisomers; Representative patch
摘要：Based on the density function theory (DFT) method, the interaction between the graphene and oxygen atom is simulated by the B3LYP functional with the 6-31G basis set. Due to the symmetry of graphene (C54H18, D-6h), a representative patch is put forward to represent the whole graphene to simplify the description. The representative patch on the surface is considered to gain the potential energy surface (PES). By the calculation of the PES, four possible stable isomers of the C54H18-O radical can be obtained. Meanwhile, the structures and energies of the four possible stable isomers, are further investigated thermodynamically, kinetically, and chemically. According to the transition states, the possible reaction mechanism between the graphene and oxygen atom is given.
发表时间：2016-01-01