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Ab initio calculation and modelling of van der Waals interactions between nanostructures and surfaces

Authors: S. Botti, A. Castro, X. Andrade, A. Rubio, and M.A.L. Marques

Ref.: Phys. Rev. B 78, 035333 (2008)

Abstract: Van der Waals interactions have been studied for more than a century in fields ranging from Physics to Biology. Although very weak at short ranges, they can become the dominant force at larger distances. It is therefore not surprising to see van der Waals terms appearing in the simulation of protein folding, or in the study of the interaction between nanostructures. In this Article we present fully ab-initio calculations of van der Waals coefficients for two different situations: i) the interaction between two silicon clusters; and ii) the interactions between a silicon cluster and 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 also be of interest in molecular dynamics simulation of silicon nanostructures on surfaces, where they can give a very fast and nevertheless sufficiently accurate determination of the van der Waals interaction.

DOI: 10.1103/PhysRevB.78.035333

URL: link.aps.org