Adsorption of metal atoms at a buckled graphene grain boundary using model potentials | Zendy

Edit E. Helgee | Zendy; Andreas Isacsson | Zendy

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Adsorption of metal atoms at a buckled graphene grain boundary using model potentials

Author(s) -

Edit E. Helgee,

Andreas Isacsson

Publication year - 2016

Publication title -

aip advances

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 0.421

H-Index - 58

ISSN - 2158-3226

DOI - 10.1063/1.4940754

Subject(s) - graphene , grain boundary , adsorption , materials science , lennard jones potential , chemical physics , metal , potential energy , molecular dynamics , bond order , carbon fibers , platinum , bond energy , bond length , computational chemistry , nanotechnology , chemistry , molecule , atomic physics , metallurgy , composite material , physics , composite number , catalysis , microstructure , biochemistry , organic chemistry

Two model potentials have been evaluated with regard to their ability to model adsorption of single metal atoms on a buckled graphene grain boundary. One of the potentials is a Lennard-Jones potential parametrized for gold and carbon, while the other is a bond-order potential parametrized for the interaction between carbon and platinum. Metals are expected to adsorb more strongly to grain boundaries than to pristine graphene due to their enhanced adsorption at point defects resembling those that constitute the grain boundary. Of the two potentials considered here, only the bond-order potential reproduces this behavior and predicts the energy of the adsorbate to be about 0.8 eV lower at the grain boundary than on pristine graphene. The Lennard-Jones potential predicts no significant difference in energy between adsorbates at the boundary and on pristine graphene. These results indicate that the Lennard-Jones potential is not suitable for studies of metal adsorption on defects in graphene, and that bond-order potentials are preferable

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