Logo RUB
  • Institute
    • ICAMS
      • Mission
      • Structure
      • Members
      • Fellows
    • Departments & Research Groups
      • Atomistic Modelling and Simulation
      • Scale-Bridging Thermodynamic and Kinetic Simulation
      • Micromechanical and Macroscopic Modelling
      • Artificial Intelligence for Integrated Material Science
      • Computational Design of Functional Interfaces
      • Scale-Bridging Simulation of Functional Composites
      • Materials Informatics and Data Science
      • High-Performance Computing in Materials Science
    • Central Services
      • Coordination Office
      • IT
  • Research
    • Overview
    • Publications
    • Software and Data
    • Collaborative research
    • Research networks
    • Young enterprises
  • Teaching
    • Overview
    • Materialwissenschaft B.Sc.
    • Materials Science and Simulation M.Sc.
    • ICAMS Graduate School
    • Student Projects
  • News & Events
    • Overview
    • News
    • Seminars and Workshops
    • Conferences
  • Services
    • Overview
    • Contact
    • Open positions
    • Travel information
 
ICAMS
ICAMS
MENÜ
  • RUB-STARTSEITE
  • Institute
    • ICAMS
    • Departments & Research Groups
    • Central Services
  • Research
    • Overview
    • Publications
    • Software and Data
    • Collaborative research
    • Research networks
    • Young enterprises
  • Teaching
    • Overview
    • Materialwissenschaft B.Sc.
    • Materials Science and Simulation M.Sc.
    • ICAMS Graduate School
    • Student Projects
  • News & Events
    • Overview
    • News
    • Seminars and Workshops
    • Conferences
  • Services
    • Overview
    • Contact
    • Open positions
    • Travel information

Just another WordPress site - Ruhr-Universität Bochum

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

S. Botti, A. Castro, X. Andrade, A. Rubio, M. Marques

Physical Review B, 78, 035333, (2008)

DOI: 10.1103/physrevb.78.035333

Download: BibTEX

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.

back
{"type":"article", "name":"s.botti20087", "author":"S. Botti and A. Castro and X. Andrade and A. Rubio and M. Marques", "title":"Clustersurface and clustercluster interactions:Ab initiocalculations and modeling of asymptotic van der Waals forces", "journal":"Physical Review B", "volume":"78", "OPTnumber":"3", "OPTmonth":"7", "year":"2008", "OPTpages":"035333", "OPTnote":"", "OPTkey":"", "DOI":"10.1103/physrevb.78.035333"}
Logo RUB
  • Open positions
  • Travel information
  • Imprint
  • Privacy Policy
  • Sitemap
Ruhr-Universität Bochum
Universitätsstraße 150
44801 Bochum

  • Open positions
  • Travel information
  • Imprint
  • Privacy Policy
  • Sitemap
Seitenanfang Kontrast N