Cluster-surface and cluster-cluster interactions:Ab initiocalculations and modeling of asymptotic van der Waals forces

2008/06/18 by Silvana Botti, Alberto Castro, Xavier Andrade +3 · 1 citation
Chemistry · Materials Science · Physics and Astronomy · #Ab initio #Ab initio quantum chemistry methods #Advanced Thermodynamics and Statistical Mechanics #Chemical physics #Chemistry #Cluster (spacecraft) #Computational chemistry #Computer science #Graphene research and applications #Materials science #Molecular physics #Molecule #Quantum Electrodynamics and Casimir Effect #Silicon #Silicon carbide #Van der Waals radius #cond-mat.mtrl-sci #van der Waals force

paper · pdf · doi:10.1103/physrevb.78.035333

Phys. Rev. B

arxiv created 2008/06/18 · openalex publication_date 2008/07/29 · arxiv updated 2009/12/01 · openalex created_date 2016/06/24 · openalex updated_date 2026/08/05

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 nonmetallic 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.

Citations

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