Metal/organic barrier formation for a C60/Au interface: From the molecular to the monolayer limit

被引：11

作者：

Abad, Enrique ^{[1
]}

Ortega, Jose ^{[1
]}

Flores, Fernando ^{[1
]}

机构：

[1] Univ Autonoma Madrid, Dept Fis Teor Mat Condensada, E-28049 Madrid, Spain

来源：

PHYSICA STATUS SOLIDI A-APPLICATIONS AND MATERIALS SCIENCE | 2012年 / 209卷 / 04期

关键词：

C-60; charging energy; density functional theory; metal-organic interfaces; DENSITY-FUNCTIONAL THEORY; ENERGY-LEVEL ALIGNMENT; ELECTRONIC-STRUCTURE; DIPOLE FORMATION; METAL; TRANSPORT; SPECTROSCOPY; GOLD;

D O I：

10.1002/pssa.201100610

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

The C-60/Au(111) metal/organic (MO) interface barrier formation is analyzed from the single molecule limit to the full monolayer case by means of density functional theory (DFT) calculations taking into account charging energy effects to properly describe the electronic structure of the interface and van der Waals (vdW) interactions to obtain the molecule-surface adsorption distance. In our calculations we obtain the density of states (DOS) projected on the C-60-molecule, the energy position of its charge neutrality level (CNL), its highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) levels, as well as the interface Fermi level. From these calculations we also obtain the charge transfer, the induced potential on the molecule and the interface screening parameter, S. We find a significant evolution from the single molecule to the full monolayer, with the energy barrier for electrons decreasing with the molecule deposition: this reflects an increasing interface screening effect for larger molecule coverages. We also analyze the relationship between S and the molecule charging energy, U, and deduce an effective interaction between electrons in different C-60 molecules. (C) 2012 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim

引用

页码：636 / 646

页数：11

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