Journal Article

PreJuSER-2302

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Role of the van der Waals interactions on the bonding mechanism of pyridine on Cu(110) and Ag(110) surfaces: A first-principles study

Atodiresei, N.FZJ* ; Caciuc, V.FZJ* ; Franke, J. H. ; Blügel, S.FZJ*

2008
APS College Park, Md.

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Please use a persistent id in citations: http://hdl.handle.net/2128/11076  doi:10.1103/PhysRevB.78.045411

Abstract: We performed density-functional calculations aimed to investigate the adsorption mechanism of a single pyridine (C5H5N) molecule on Cu(110) and Ag(110) surfaces. Our ab initio simulations show that, in the ground state, the pyridine molecule adsorbs with its molecular plane perpendicular to these substrates and is oriented along the [001] direction. In this case, the bonding mechanism involves a sigma bond through the lone-pair electrons of the nitrogen atom. When the heterocyclic ring is parallel to the surface, the bonding takes place via pi-like molecular orbitals. However, depending on the position of the N atom on the surface, the planar adsorption configuration can relax to a perpendicular geometry. The role of the long-range van der Waals interactions on the adsorption geometries and energies was analyzed in the framework of the semiempirical method proposed by Grimme [J. Comput. Chem. 27, 1787 (2006)]. We demonstrate that these dispersion effects are very important for geometry and electronic structure of flat adsorption configurations.

Keyword(s): J

Note: Record converted from VDB: 12.11.2012

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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 - Simulation Sciences (JARA-SIM)

Research Program(s):

1. Grundlagen für zukünftige Informationstechnologien (P42)

Appears in the scientific report 2008

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