This title appears in the Scientific Report :
2008
Please use the identifier:
http://hdl.handle.net/2128/11076 in citations.
Please use the identifier: http://dx.doi.org/10.1103/PhysRevB.78.045411 in citations.
Role of the van der Waals interactions on the bonding mechanism of pyridine on Cu(110) and Ag(110) surfaces: A first-principles study
Role of the van der Waals interactions on the bonding mechanism of pyridine on Cu(110) and Ag(110) surfaces: A first-principles study
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 su...
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Personal Name(s): | Atodiresei, N. |
---|---|
Caciuc, V. / Franke, J.H. / Blügel, S. | |
Contributing Institute: |
Quanten-Theorie der Materialien; IAS-1 Jülich-Aachen Research Alliance - Simulation Sciences; JARA-SIM JARA-FIT; JARA-FIT Quanten-Theorie der Materialien; IFF-1 |
Published in: | Physical Review B Physical review / B, 78 78 (2008 2008) 4 4, S. 045411 045411 |
Imprint: |
College Park, Md.
APS
2008
|
Physical Description: |
045411 |
DOI: |
10.1103/PhysRevB.78.045411 |
Document Type: |
Journal Article |
Research Program: |
Grundlagen für zukünftige Informationstechnologien |
Series Title: |
Physical Review B
78 |
Subject (ZB): | |
Link: |
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Publikationsportal JuSER |
Please use the identifier: http://dx.doi.org/10.1103/PhysRevB.78.045411 in citations.
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. |