An application of classical molecular dynamics simulation and ab initio density-functional calculation in surface physics

H. Rafii-Tabar, H. Kamiyama, Y. Maruyama, K. Ohno, Yoshiyuki Kawazoe

Research output: Contribution to journalArticlepeer-review

8 Citations (Scopus)

Abstract

Classical molecular dynamics simulation and ab initio mixed basis Car-Parrinello methods are discussed and applied to the investigation of the results of a recently performed STM-based experiment involving the adsorption of C60 molecules on the dimerized Si surface. We show that these methods are capable of providing the theoretical basis for this experiment and test the validity of the associated conjectures. A mixed-basis all-electron formalism for the Car-Parrinello method is proposed to obtain the detailed understanding of the electronic states and dynamics of surface structure. A band structure calculation using this formalism is performed for the c(4 x 3) structure of CM adsorbed on Si (100) surface and is compared with the experimental results.

Original languageEnglish
Pages (from-to)271-289
Number of pages19
JournalMolecular Simulation
Volume12
Issue number3-6
DOIs
Publication statusPublished - 1994 Mar 1

Keywords

  • Buckyballs
  • C
  • Car-Parrinello method
  • Classical MD simulations
  • Si(100) c(2 x 1) surface
  • Tersoff potential
  • mixed-basis DFT

ASJC Scopus subject areas

  • Chemistry(all)
  • Information Systems
  • Modelling and Simulation
  • Chemical Engineering(all)
  • Materials Science(all)
  • Condensed Matter Physics

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