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

研究成果: Article査読

8 被引用数 (Scopus)

抄録

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.

本文言語English
ページ(範囲)271-289
ページ数19
ジャーナルMolecular Simulation
12
3-6
DOI
出版ステータスPublished - 1994 3 1

ASJC Scopus subject areas

  • 化学 (全般)
  • 情報システム
  • モデリングとシミュレーション
  • 化学工学(全般)
  • 材料科学(全般)
  • 凝縮系物理学

フィンガープリント

「An application of classical molecular dynamics simulation and ab initio density-functional calculation in surface physics」の研究トピックを掘り下げます。これらがまとまってユニークなフィンガープリントを構成します。

引用スタイル