%0 Journal Article
%A Atodiresei, N.
%A Caciuc, V.
%A Lazic, P.
%A Blügel, S.
%T 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
%J Physical review letters
%V 102
%@ 0031-9007
%C College Park, Md.
%I APS
%M PreJuSER-4532
%P 136809
%D 2009
%Z This work was supported by the German Physical Society, Alexander von Humboldt Foundation, and Japan Society for the Promotion of Science.
%X 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.
%K J (WoSType)
%F PUB:(DE-HGF)16
%9 Journal Article
%U <Go to ISI:>//WOS:000264888600058
%R 10.1103/PhysRevLett.102.136809
%U https://juser.fz-juelich.de/record/4532