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Bibliographic record number: 387351

Journal

Authors: Atodiresei, Nicolae; Caciuc, Vasile; Lazić, Predrag; Blügel, Stefan
Title: 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 )
Source: Physical Review Letters (0031-9007) 102 (2009), 13; 136809-1-136809-4
Paper type: article
Keywords: chemical interaction; van der Waals interaction; absorption; Cu surface
( chemical interaction; van der Waals interaction; absorption; Cu surface )
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-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.
Project / theme: 098-0352828-2863
Original language: eng
Citation databases: Current Contents Connect (CCC)
MEDLINE
Scopus
SCI-EXP, SSCI i/ili A&HCI
Science Citation Index Expanded (SCI-EXP) (sastavni dio Web of Science Core Collectiona)
Category: Znanstveni
Research fields:
Physics
URL: http://scitation.aip.org/getpdf/servlet/GetPDFServlet?filetype=pdf&id=PRLTAO000102000013136809000001&idtype=cvips&prog=normal
Broj citata:
Altmetric:
DOI: 10.1103/PhysRevLett.102.136809
URL cjelovitog rada:
Google Scholar: 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
Contrib. to CROSBI by: sokcevic@irb.hr (sokcevic@irb.hr), 27. Ožu. 2009. u 13:24 sati



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