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Molecular Dynamics Simulation of Hydrogen Isotope Injection into Graphene
Author(s) -
Nakamura H.,
Takayama A.,
Ito A.
Publication year - 2008
Publication title -
contributions to plasma physics
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.531
H-Index - 47
eISSN - 1521-3986
pISSN - 0863-1042
DOI - 10.1002/ctpp.200810046
Subject(s) - graphene , isotope , molecular dynamics , kinetic isotope effect , adsorption , reflection (computer programming) , penetration (warfare) , materials science , hydrogen , penetration depth , electron , atomic physics , hydrogen bond , chemical physics , physics , molecule , nuclear physics , chemistry , nanotechnology , optics , deuterium , quantum mechanics , operations research , computer science , engineering , programming language
We reveal the hydrogen isotope effect of three interactions, i.e, the reflection, the adsorption and the penetration ratios, by classical molecular dynamics simulation with a modified Brenner's reactive empirical bond order (REBO) potential potential. We find that the reflection by π ‐electron does not depend on the mass of the incident isotope, but the peak of the reflection by nuclear moves to higher side of incident energy. In addition to the reflection, we also find that the adsorption ratio in the positive z side of the graphene becomes larger, as the mass of the incident isotope becomes larger. On the other hand, the adsorption ratio in the negative z side of the graphene becomes smaller. Last, it is found that the penetration ratio hardly depends on the mass of the incident isotope because the graphene potential is not affected by the mass. (© 2008 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)