Journal Article

PreJuSER-4532

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Chemical versus van der Waals Interaction: The Role of the Heteroatom in the Flat Absorption of Aromatic Molecules C6H6, C5NH5, and C4N2H4 on the Cu(110) Surface

Atodiresei, N.FZJ* ; Caciuc, V.FZJ* ; Lazic, P.FZJ* ; Blügel, S.FZJ*

2009
APS College Park, Md.

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Please use a persistent id in citations: http://hdl.handle.net/2128/7203  doi:10.1103/PhysRevLett.102.136809

Abstract: We perform first-principles calculations aimed at investigating the role of a heteroatom such as N in the chemical and long-range van der Waals (vdW) interactions for a flat adsorption of several pi-conjugated molecules on the Cu(110) surface. Our study reveals that the alignment of the molecular orbitals at the adsorbate-substrate interface depends on the number of heteroatoms. As a direct consequence, the molecule-surface vdW interactions involve not only pi-like orbitals which are perpendicular to the molecular plane but also sigma-like orbitals delocalized in the molecular plane.

Keyword(s): J

Note: This work was supported by the German Physical Society, Alexander von Humboldt Foundation, and Japan Society for the Promotion of Science.

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Contributing Institute(s):

1. Quanten-Theorie der Materialien (IFF-1)
2. Quanten-Theorie der Materialien (IAS-1)
3. Jülich-Aachen Research Alliance - Fundamentals of Future Information Technology (JARA-FIT)
4. Jülich Aachen Research Alliance - High-Performance Computing (JARA-HPC)

Research Program(s):

1. Grundlagen für zukünftige Informationstechnologien (P42)

Appears in the scientific report 2009

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