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

Atodiresei, Nicolae; Caciuc, Vasile; Lazić, Predrag; Blügel, Stefan (2009) 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. Physical Review Letters, 102 (13). pp. 136809-1. ISSN 0031-9007

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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.

Item Type:	Article
Uncontrolled Keywords:	chemical interaction, van der Waals interaction, absorption, Cu surface
Subjects:	NATURAL SCIENCES > Physics
Divisions:	Theoretical Physics Division
Projects:	Project title Project leader Project code Project type Površine i nanostrukture: Teorijski pristupi i numerički proračuni [5180] Brako, Radovan 098-0352828-2863 MZOS
Depositing User:	Predrag Lazić
Date Deposited:	31 Jan 2013 15:36
URI:	http://fulir.irb.hr/id/eprint/492
DOI:	10.1103/PhysRevLett.102.136809

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