Investigation of the dissociative adsorption for cyclopropane on the copper surface by density functional theory and quantum chemical molecular dynamics method

Xiaojing Wang, Yajun Wang, Chen Lv, Momoji Kubo, Akira Miyamoto

Research output: Contribution to journalArticle

4 Citations (Scopus)

Abstract

The dissociative adsorption of cyclopropane on the copper surface was studied using quantum chemical molecular dynamics method with "Colors-Excite" code and density functional theory by Amsterdam Density Functional program (ADF2000). The excited state of cyclopropane was used as adsorbate to simulate the dissociated adsorption under an irradiation energy of ca. 10 eV. One of the C-C bonds in cyclopropane was broken and the two new bonds between cyclopropane and copper surface were formed. The electrons transferred from the copper atoms to cyclopropane with a value of about 0.2e. The shorter distances between the carbons and surface copper atoms showed the existence of strong interaction. Consistently, the results indicated metallacyclopentane was the most possible intermediate species in dissociative adsorption by ADF2000 and "Colors-Excite" method.

Original languageEnglish
Pages (from-to)679-685
Number of pages7
JournalSurface Science
Volume601
Issue number3
DOIs
Publication statusPublished - 2007 Feb 1

Keywords

  • Copper
  • Cyclopropane
  • Density functional theory
  • Dissociative adsorption
  • Quantum chemical molecular dynamics method

ASJC Scopus subject areas

  • Condensed Matter Physics
  • Surfaces and Interfaces
  • Surfaces, Coatings and Films
  • Materials Chemistry

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