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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 (CROSBI ID 148771)

Prilog u časopisu | izvorni znanstveni rad | međunarodna recenzija

Atodiresei, Nicolae ; Caciuc, Vasile ; Lazić, Predrag ; Blügel, Stefan 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 (2009), 13; 136809-1-136809-4. doi: 10.1103/PhysRevLett.102.136809

Podaci o odgovornosti

Atodiresei, Nicolae ; Caciuc, Vasile ; Lazić, Predrag ; Blügel, Stefan

engleski

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-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.

chemical interaction; van der Waals interaction; absorption; Cu surface

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Podaci o izdanju

102 (13)

2009.

136809-1-136809-4

objavljeno

0031-9007

10.1103/PhysRevLett.102.136809

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Fizika

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