We propose a model potential function to describe the interaction between rare-gas atoms and a metal surface with parameters derived on the basis of ab initio calculations. We discuss the merits of the proposed functional form for applications in molecular dynamics studies of nanotribology. © IOP Publishing Ltd.
Potential energy surface for rare gases adsorbed on Cu(111): Parameterization of the gas/metal interaction potential / Righi, Maria Clelia; Ferrario, Mauro. - In: JOURNAL OF PHYSICS. CONDENSED MATTER. - ISSN 0953-8984. - 19:30(2007), pp. 305008-305015. [10.1088/0953-8984/19/30/305008]
Potential energy surface for rare gases adsorbed on Cu(111): Parameterization of the gas/metal interaction potential
RIGHI, Maria Clelia;FERRARIO, Mauro
2007
Abstract
We propose a model potential function to describe the interaction between rare-gas atoms and a metal surface with parameters derived on the basis of ab initio calculations. We discuss the merits of the proposed functional form for applications in molecular dynamics studies of nanotribology. © IOP Publishing Ltd.
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