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

被引：131

作者：

Atodiresei, N. ^{[1
,2
,3
]}

Caciuc, V. ^{[1
,2
]}

Lazic, P. ^{[1
,2
,4
]}

Bluegel, S. ^{[1
,2
]}

机构：

[1] Forschungszentrum Julich, Inst Festkorperforsch, D-52425 Julich, Germany

[2] Forschungszentrum Julich, Inst Adv Simulat, D-52425 Julich, Germany

[3] Osaka Univ, Inst Sci & Ind Res, Osaka 5670047, Japan

[4] Rudjer Boskovic Inst, Zagreb, Croatia

来源：

PHYSICAL REVIEW LETTERS | 2009年 / 102卷 / 13期

基金：

日本学术振兴会;

关键词：

AB-INITIO; SIMULATION; BENZENE;

D O I：

10.1103/PhysRevLett.102.136809

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

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.

引用

页数：4

共 27 条

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