Journal
JOURNAL OF COMPUTATIONAL CHEMISTRY
Volume 32, Issue 15, Pages 3264-3268Publisher
WILEY
DOI: 10.1002/jcc.21910
Keywords
graphene fragment; free radicals; physical adsorption; chemical adsorption; density functional tight binding method
Categories
Funding
- National Science Foundation of China [11004076, 10974069]
- Chinese National Fusion Project for ITER [2010GB104003]
- City University of Hong Kong [7002567]
Ask authors/readers for more resources
The adsorption of six free radicals (FRs) respectively on a graphene fragment was studied using a density functional tight-binding method with the inclusion of an empirical dispersion term in total energy. The results indicate that the different interaction paths between the FRs and the graphene lead to different forms of physical (PA) or chemical adsorptions (CA). The CA appears only in the condition where some of the nonhydrogen atoms are closer to the graphene, with the deformation occurring in the latter. The charge transfer increases with the increase in adsorption energy in every FR-graphene system. Although the deformation in the graphene is negligible in all PA cases, the FR is closer to the graphene and the graphene deformation is clearer in all CA cases, with all atomic displacements being larger than 0.1 A. Our findings are useful not only for FR scavenging but also for studying the interaction between general molecules and material surfaces. (C) 2011 Wiley Periodicals, Inc. J Comput Chem 32: 3264-3268, 2011
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available