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Indexed by:期刊论文

Date of Publication:2016-01-01

Journal:OPEN PHYSICS

Included Journals:SCIE

Volume:14

Issue:1

Page Number:690-694

ISSN No.:2391-5471

Key Words:Graphene; Density functional theory; Potential energy surface; Radical regioisomers; Representative patch

Abstract: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.