A theoretical study on the cyclopropane adsorption onto the copper surfaces by density functional theory and quantum chemical molecular dynamics methods

Xiaojing Wang, Parasuraman Selvam, Chen Lv, Momoji Kubo, Akira Miyamoto

Research output: Contribution to journalArticle

18 Citations (Scopus)

Abstract

We report a theoretical study on the cyclopropane adsorption onto Cu(1 1 1) surfaces by density functional theory (DFT) and quantum chemical molecular dynamics methods. The equilibrium geometry of the physisorbed species was obtained using both periodic and cluster models by DFT methods that employ Cambridge serial total energy package (CASTEP), DMol ab initio quantum chemistry software of Accelrys' materials studio (DMol), and Amsterdam density functional (ADF) program. It was found that the adsorbate molecule was tilted towards the metal surface with one C-C bond (upwards) parallel to the surface and that the physisorption occurred via a third carbon atom pointing (downwards) towards the surface. The electronic distribution and geometrical structure of physisorbed cyclopropane were slightly deviated from its gas phase molecule. The calculated vibrational frequencies and adsorption energies are close to experimental data, confirming the reliability of our DFT results. The adsorption process was simulated using our novel tight-binding quantum chemical molecular dynamics program, 'Colors'. The calculation results indicated that both the adsorption and desorption processes of cyclopropane took place molecularly. The electron transfer and structural properties of equilibrium position obtained by 'Colors' are consistent with those by the first principles DFT methods.

Original languageEnglish
Pages (from-to)189-198
Number of pages10
JournalJournal of Molecular Catalysis A: Chemical
Volume220
Issue number2
DOIs
Publication statusPublished - 2004 Oct 11

Keywords

  • Adsorption
  • Copper surface
  • Cyclopropane
  • Density functional theory
  • Quantum chemical molecular dynamics

ASJC Scopus subject areas

  • Catalysis
  • Process Chemistry and Technology
  • Physical and Theoretical Chemistry

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