Chemical versus van der Waals Interaction: The Role of the Heteroatom

Details Chemical versus van der Waals Interaction: The Role of the Heteroatom Chemical versus van der Waals Interaction: The Role of the Heteroatom

2008-11-19

arxiv.org/abs/0811.3082v1

Physics

Condensed Matter

Materials Science

Scientific paper

We performed first-principles calculations aimed to investigate the role of an heteroatom like N in the chemical and the 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 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.

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