Document Type

Journal Article

Department/ Unit

Institute of Computational and Theoretical Studies

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

Journal Title

Journal of Physical Chemistry C

Volume number

116

Issue number

44

Publisher

American Chemical Society

First Page (page number)

23603

Last Page (page number)

23607

Referreed

1

DOI

10.1021/jp310007v

ISSN (print)

19327455

Additional Files

JA-5059-25136_publisher_suppl.pdf (239 kB)
Supplement for this article

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Physics Commons

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