Importance of van der waals interaction for organic molecule-metal junctions: Adsorption of thiophene on Cu(110) as a prototype

被引：155

作者：

Sony, Priya ^{[1
]}

Puschnig, Peter ^{[1
]}

Nabok, Dmitrii ^{[1
]}

Ambrosch-Draxl, Claudia ^{[1
]}

机构：

[1] Univ Min & Met Leoben, Chair Atomist Modelling & Design Mat, A-8700 Leoben, Austria

来源：

PHYSICAL REVIEW LETTERS | 2007年 / 99卷 / 17期

关键词：

D O I：

10.1103/PhysRevLett.99.176401

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

We report ab initio calculations for the interface energetics of a weakly adsorbed organic molecule on a metal surface, which serves as a model interface relevant for organic electronics. The studied thiophene ring is found to be physisorbed on the Cu(110) surface with an adsorption energy of - 0: 50 eV. Nonlocal correlations, i. e., van der Waals interactions, are solely responsible for the binding in this weakly interacting system, and the choice of the proper exchange-correlation function is crucially important. The adsorption of thiophene lowers the metal work function due to the formation of surface dipoles while no sizable charge transfer is found.

引用

页数：4

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