This title appears in the Scientific Report :
2009
Please use the identifier:
http://dx.doi.org/10.1103/PhysRevLett.102.136809 in citations.
Please use the identifier: http://hdl.handle.net/2128/7203 in citations.
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
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
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 or...
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Personal Name(s): | Atodiresei, N. |
---|---|
Caciuc, V. / Lazic, P. / Blügel, S. | |
Contributing Institute: |
Quanten-Theorie der Materialien; IAS-1 JARA - HPC; JARA-HPC JARA-FIT; JARA-FIT Quanten-Theorie der Materialien; IFF-1 |
Published in: | Physical review letters, 102 (2009) S. 136809 |
Imprint: |
College Park, Md.
APS
2009
|
Physical Description: |
136809 |
DOI: |
10.1103/PhysRevLett.102.136809 |
Document Type: |
Journal Article |
Research Program: |
Grundlagen für zukünftige Informationstechnologien |
Series Title: |
Physical Review Letters
102 |
Subject (ZB): | |
Link: |
Get full text OpenAccess |
Publikationsportal JuSER |
Please use the identifier: http://hdl.handle.net/2128/7203 in citations.
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. |