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Title

Cluster-surface and cluster-cluster interactions: ab initio calculations and modelling of Van der Waals forces

AuthorsBotti, Silvana; Castro, Alberto; Andrade, Xavier; Rubio, Angel; Marques, Miguel A. L.
KeywordsAb initio calculations
Elemental semiconductors
Hydrogen
Nanostructured materials
Silicon
Issue Date29-Jul-2008
PublisherAmerican Physical Society
CitationPhysical Review B 78: 035333 (2008)
AbstractWe 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.
Description10 pages, 7 figures.-- PACS nrs.: 34.35.+a, 34.20.Gj, 31.15.ee
Publisher version (URL)http://dx.doi.org/10.1103/PhysRevB.78.035333
URIhttp://hdl.handle.net/10261/8502
DOI10.1103/PhysRevB.78.035333
ISSN1098-0121
Appears in Collections:(CFM) Artículos




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