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

TitleCluster-surface and cluster-cluster interactions: Ab initio calculations and modeling of asymptotic van der Waals forces
Publication TypePalaiseau Article
Acknowledgements

Nanoquanta, ANR

Author Address

Botti, S (Reprint Author), Ecole Polytech, CEA, CNRS, Lab Solides Irradies, F-91128 Palaiseau, France. {[}Botti, S] Ecole Polytech, CEA, CNRS, Lab Solides Irradies, F-91128 Palaiseau, France. {[}Botti, S; Marques, MAL] Univ Coimbra, Dept Fis, Ctr Fis Computac, P-3004516 Coimbra, Portugal. {[}Botti, S; Marques, MAL] Univ Lyon 1, LPMCN, CNRS, UMR 5586, F-69622 Villeurbanne, France. {[}Castro, A] Free Univ Berlin, Fachbereich Phys, Inst Theoret Phys, D-14195 Berlin, Germany. {[}Andrade, X; Rubio, A] Univ Pais Vasco, CSIC, Ctr Mixto, E-20018 San Sebastian, Spain. {[}Andrade, X; Rubio, A] Donostia Int Phys Ctr, E-20018 San Sebastian, Spain.

DOI10.1103/PhysRevB.78.035333
Botti, S, Castro, A, Andrade, X, Rubio, A, Marques, M
Year of Publication2008
JournalPHYSICAL REVIEW B
Volume78, 035333
URLhttp://dx.doi.org/10.1103/PhysRevB.78.035333
Keywordspaper
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.

Full Text