Cluster model DFT study of acetylene adsorption on the Cu (100) surface

• Type: Article in International Scientific Journal
• Date: 2003

Authors

Bernardo, CGPM (Author) Other; Gomes, JANF (Author) FCUP

Journal

Title: Journal of Molecular Structure: THEOCHEM

Vol. 629

Pages: 251-261

ISSN: 0166-1280

Publisher: Elsevier B.V.

Indexing

ISI Web of Knowledge - 12 Citations

Scopus - 12 Citations

Other information

Authenticus ID: P-000-FXT

DOI: 10.1016/s0166-1280(03)00194-5

Abstract (EN): The density functional theory and the cluster model approach have been used to study the adsorption of the acetylene molecule on the (100) surface of copper. Five possible adsorption sites have been considered: parallel twofold bridge, perpendicular twofold bridge, threefold hollow, diagonal fourfold hollow and aligned fourfold hollow sites. For each case, optimized geometries have been calculated. Vibrational frequencies have been calculated for the two energetically most favored adsorption sites. The results show clearly that on the (100) surface of copper the acetylene molecule adsorbs preferably on a fourfold hollow site. These theoretical results are in good agreement with recent Scanning Tunneling Microscopy results.

Language: English

Type (Professor's evaluation): Scientific

No. of pages: 11