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Article
Interactions between organics and metal surfaces in the intermediate regime between physisorption and chemisorption
Journal of Physical Chemistry C
  • Xing-Qiang Shi, Institute of Computational and Theoretical Studies and Department of Physics, Hong Kong Baptist University, Hong Kong, China
  • Yu Li, Department of Physics, University of Science and Technology of China, Hefei 230026, China
  • Michel Andre Van Hove, Hong Kong Baptist University
  • Rui-Qin Zhang, Department of Physics and Materials Science, City University of Hong Kong, Hong Kong, China
Document Type
Journal Article
Disciplines
Abstract
The adsorption of pentacene, perfluoropentacene, other acenes, and biphenyl on a Cu(111) single-crystal surface was studied by a modified version of a van der Waals density functional. Accurate and consistent interface geometries and adsorption energies were obtained for the first time. All studied interactions between the organics and the metal are in the sensitive intermediate regime between chemisorption and physisorption, in which regime both geometric and electronic structures of the adsorbates are strongly modified by the metal surface. Adsorption induced gentle curving of flat acenes is demonstrated and explained (the ends of the acenes curving away from the metal relative to their center); in contrast, biphenyl, which is twisted when free, becomes coplanar after adsorption. More importantly, perfluoropentacene is “pinned” to Cu(111) by a sharp bend that creates a localized strong bond, which explains earlier puzzling experimental observations reported for perfluoropentacene relative to pentacene. Electronic structures of these two adsorbates are compared to further probe their different interface mechanisms.
Publication Year
2012
Publisher
American Chemical Society
Referreed
1
DOI
10.1021/jp310007v
Citation Information
Xing-Qiang Shi, Yu Li, Michel Andre Van Hove and Rui-Qin Zhang. "Interactions between organics and metal surfaces in the intermediate regime between physisorption and chemisorption" Journal of Physical Chemistry C Vol. 116 Iss. 44 (2012) p. 23603 - 23607 ISSN: 19327455
Available at: http://works.bepress.com/mavanhove/55/