Photoemission core-level shifts reveal the thiolate-Au(111) interface

被引：20

作者：

Gronbeck, Henrik ^{[1
,2
]}

Odelius, Michael ^{[3
]}

机构：

[1] Chalmers Univ Technol, Competence Ctr Catalysis, SE-41296 Gothenburg, Sweden

[2] Chalmers Univ Technol, Dept Appl Phys, SE-41296 Gothenburg, Sweden

[3] Stockholm Univ, AlbaNova Univ Ctr, SE-10691 Stockholm, Sweden

来源：

PHYSICAL REVIEW B | 2010年 / 82卷 / 08期

基金：

瑞典研究理事会;

关键词：

SELF-ASSEMBLED MONOLAYERS; DENSITY-FUNCTIONAL THEORY; C(4 X-2) STRUCTURE; CRYSTAL-STRUCTURE; AU(111); ADSORPTION; METHYLTHIOLATE; ALKANETHIOLS; SURFACE; CLUSTER;

D O I：

10.1103/PhysRevB.82.085416

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

The nature of the thiolate/Au(111) interface is a long-standing puzzle. It has been suggested that thiolates drive surface reconstruction, however, a consensus regarding the adsorption configuration is missing. Herein, the density-functional theory is used to evaluate surface core-level shifts (SCLSs) for methyl thiolates on Au(111) assuming a representative set of different surface reconstructions. The SCLSs are found to provide sensitive fingerprints of the anchoring configuration, and it is only thiolate adsorption in the form of MeS-Au-SMe complexes that can be reconciled with experimental data.

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页数：5

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