NIFS-872

FULL TEXT (PDF, 737 KB)


Author(s):

A. Ito, H. Nakamura and A. Takayama

Title:

Chemical Reaction between Single Hydrogen Atom and Graphene

Date of publication:

Apr. 2007

Key words:

Molecular dynamics, chemical sputtering, graphene, graphite surface, plasma-wall interaction.

Abstract:

We study chemical reaction between a single hydrogen atom and a graphene, which is the elemental reaction between hydrogen and graphitic carbon materials. In the present work, classical molecular dynamics simulation is used with modified Brenner°«s empirical bond order potential. The three reactions, that is, absorption reaction, reflection reaction and penetration reaction, are observed in our simulation. Reaction rates depend on the incident energy of the hydrogen atom and the graphene temperature. The dependence can be explained by the following mechanisms: (1) The hydrogen atom receives repulsive force by pi-electrons in addition to nuclear repulsion. (2) Absorbing the hydrogen atom, the graphene transforms its structure to the °»overhang°… configuration such as sp^3 state. (3) The hexagonal hole of the graphene is expanded during the penetration of the hydrogen atom.

List of NIFS Report (2007)Return toContents Page Return toNIFS Homepage
footer
 National Institute for Fusion Science
Copyright: 1995-2007 National Institute for Fusion Science (NIFS)
Address: 322-6,Oroshi-cho, Toki, GIFU, 509-5292, Japan
Telephone:+81-572-58-2222