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Molecular dynamics simulation of collisions between hydrogen and graphite

Published online by Cambridge University Press:  20 December 2006

ATSUSHI ITO
Affiliation:
Department of Physics, Graduate School of Science, Nagoya University, Chikusa, Nagoya 464-8602, Japan
HIROAKI NAKAMURA
Affiliation:
National Institute for Fusion Science, Oroshi-cho 322-6, Toki 509-5292, Japan
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Abstract

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Hydrogen adsorption by graphite is examined by classical molecular dynamics simulation using a modified Brenner reactive empirical bond order (REBO) potential. Such interactions are typical in chemical sputtering experiments, and knowledge of the fundamental behavior of hydrogen and graphene in collisional conditions is essential for modeling the sputtering mechanism. The hydrogen adsorption rate is found to be dependent on the incident hydrogen energy and not on graphene temperature. Rather than destroying the graphene, hydrogen incidence at energies of less than 100 eV can be classified into three regimes of adsorption, reflection and penetration through one or more graphene layers. Incidence at the lowest energies is shown to distort the graphene structure.

Type
Papers
Copyright
2006 Cambridge University Press