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

Edit E. Helgee (Institutionen för teknisk fysik, Material- och ytteori) ; Andreas Isacsson (Institutionen för teknisk fysik, Kondenserade materiens teori)
(2015)
[Preprint]

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 behaviour 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.

Nyckelord: graphene, grain boundary, adsorption, model potential



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Denna post skapades 2015-03-20. Senast ändrad 2015-03-20.
CPL Pubid: 214089

 

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Institutioner (Chalmers)

Institutionen för teknisk fysik, Material- och ytteori (1900-2015)
Institutionen för teknisk fysik, Kondenserade materiens teori (1900-2015)

Ämnesområden

Nanovetenskap och nanoteknik
Fysik

Chalmers infrastruktur

C3SE/SNIC (Chalmers Centre for Computational Science and Engineering)