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 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.
Atodiresei
N
N
Institut für Festkörperforschung and Institute for Advanced Simulation, Forschungszentrum Jülich, 52425 Jülich, Germany. n.atodiresei@fz-juelich.de
Caciuc
V
V
Lazić
P
P
Blügel
S
S