Cluster-surface and cluster-cluster interactions: Ab initio calculations and modeling of van der Waals forces

Details Cluster-surface and cluster-cluster interactions: Ab initio calculations and modeling of van der Waals forces Cluster-surface and cluster-cluster interactions: Ab initio calculations and modeling of van der Waals forces

2008-06-18

arxiv.org/abs/0806.2946v1

Physics

Condensed Matter

Materials Science

Phys. Rev. B

Scientific paper

10.1103/PhysRevB.78.035333

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.

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