Is there a Au-S bond dipole in self-assembled monolayers on gold?

被引：37

作者：

Wang, LinJun ^{[1
,3
]}

Rangger, Gerold M. ^{[2
]}

Ma, ZhongYun ^{[3
]}

Li, QiKai ^{[3
]}

Shuai, Zhigang ^{[1
,3
]}

Zojer, Egbert ^{[2
]}

Heimel, Georg ^{[4
]}

机构：

[1] Tsinghua Univ, Dept Chem, Beijing 100084, Peoples R China

[2] Graz Univ Technol, Inst Solid State Phys, A-8010 Graz, Austria

[3] Chinese Acad Sci, Inst Chem, BNLMS, Key Lab Organ Solids, Beijing 100190, Peoples R China

[4] Humboldt Univ, Inst Phys, D-12489 Berlin, Germany

来源：

PHYSICAL CHEMISTRY CHEMICAL PHYSICS | 2010年 / 12卷 / 17期

关键词：

ELECTRONIC-STRUCTURE; WORK-FUNCTIONS; AU(111); 1ST-PRINCIPLES; INTERFACES; METALS;

D O I：

10.1039/b924306m

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Self-assembled monolayers (SAMs) of functionalized thiols are widely used in organic (opto) electronic devices to tune the work function, U, of noble-metal electrodes and, thereby, to optimize the barriers for charge-carrier injection. The achievable U values not only depend on the intrinsic molecular dipole moment of the thiols but, importantly, also on the bond dipole at the Au-S interface. Here, on the basis of extensive density-functional theory calculations, we clarify the ongoing controversy regarding the existence, the magnitude, and the nature of that bond dipole.

引用

页码：4287 / 4290

页数：4

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