Cluster-surface and cluster-cluster interactions:<i>Ab initio</i>calculations and modeling of asymptotic van der Waals forces

Abstract

We present fully ab-initio calculations of van der Waals coefficients for two different situations: i) the interaction between hydrogenated silicon clusters; and ii) the interactions between these nanostructures and a non metallic surface (a silicon or a silicon carbide surface). The methods used are very efficient, and allow the calculation of systems containing hundreds of atoms. The results obtained are further analyzed and understood with the help of simple models. These models can be of interest for molecular dynamics simulations of silicon nanostructures on surfaces, where they can give a very fast yet sufficiently accurate determination of the van der Waals interaction at large separations.

Keywords

Affiliated Institutions

• Freie Universität Berlin DE
• Centre National de la Recherche Scientifique FR
• Donostia International Physics Center ES
• École Polytechnique FR
• University of the Basque Country ES
• European Theoretical Spectroscopy Facility BE
• University of Coimbra PT
• Université Claude Bernard Lyon 1 FR
• Commissariat à l'Énergie Atomique et aux Énergies Alternatives FR

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