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Indexed by:期刊论文

Date of Publication:2014-03-16

Journal:MOLECULAR SIMULATION

Included Journals:SCIE、EI、Scopus

Volume:40

Issue:4

Page Number:306-312

ISSN No.:0892-7022

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

Abstract: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.