期刊论文

Ji, Min

Hao, C (reprint author), Dalian Univ Technol, State Key Lab Fine Chem, Dalian 116024, Peoples R China.

Ren, Suzhen,Hao, Ce,Jin, Huili,Qiu, Jieshan

2014-03-16

MOLECULAR SIMULATION

SCIE、EI、Scopus

J

40

4

306-312

0892-7022

radical regioisomers; potential energy surface; representative patch; graphene; density functional theory

This study investigates the interaction between X (X=H and F) and graphene C54H18 (D-6h), and the potential energy surface of the graphene radical. The calculations on the structures and energies are further discussed thermodynamically and kinetically using the density function theory method at the B3LYP/6-31G (d) level. Our findings show that there are four distinct isomers of C54H18-X. C54H18-H-2 and C54H18-F-4 are the most stable isomers in their own systems. In addition, the transition states, as well as reaction pathways of H transferring between different key points on representative patch, are given to explore the possible reaction mechanism. Finally, the stability of C54H18-X-2 is discussed through the density functional theory.