TY  - JOUR
AU  - Atodiresei, N.
AU  - Caciuc, V.
AU  - Lazic, P.
AU  - Blügel, S.
TI  - 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
JO  - Physical review letters
VL  - 102
SN  - 0031-9007
CY  - College Park, Md.
PB  - APS
M1  - PreJuSER-4532
SP  - 136809
PY  - 2009
N1  - This work was supported by the German Physical Society, Alexander von Humboldt Foundation, and Japan Society for the Promotion of Science.
AB  - 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.
KW  - J (WoSType)
LB  - PUB:(DE-HGF)16
UR  - <Go to ISI:>//WOS:000264888600058
DO  - DOI:10.1103/PhysRevLett.102.136809
UR  - https://juser.fz-juelich.de/record/4532
ER  -