Study of Alkylthiolate Self-assembled Monolayers on Au(111) Using a Semilocal meta-GGA Density Functional

被引：49

作者：

Ferrighi, Lara ^{[1
,2
]}

Pan, Yun-xiang ^{[1
,2
]}

Gronbeck, Henrik ^{[3
,4
]}

Hammer, Bjork ^{[1
,2
]}

机构：

[1] Aarhus Univ, Interdisciplinary Nanosci Ctr iNANO, DK-8000 Aarhus C, Denmark

[2] Aarhus Univ, Dept Phys & Astron, DK-8000 Aarhus C, Denmark

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

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

来源：

JOURNAL OF PHYSICAL CHEMISTRY C | 2012年 / 116卷 / 13期

基金：

瑞典研究理事会;

关键词：

C(4 X-2) STRUCTURE; ALKANETHIOLS; ADSORPTION; SURFACE; PHYSISORPTION; DISULFIDES; COMPLEXES; COVERAGE; THIOLS;

D O I：

10.1021/jp210869r

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：

We present a density functional theory study of the structure and stability of self-assembled monolayers (SAMs) of alkylthiolate on Au(111) as a function of the alkyl chain length. The most favorable structure of the SAMs involves an RS-Au-SR complex (S being sulfur, R being an alkyl chain) formed through sandwiching one Au adatom by two alkylthiolates (RSs). Comparing a generalized gradient (GGA-PBE) and a meta-GGA (MGGA-M06-L) exchange-correlation functional we find that only the meta-GGA functional predicts the experimentally observed attractive intermolecular interactions within the SAMs. In particular, the use of M06-L yields an increased stability of the SAMs with increasing alkyl chain length and an increased attractive interaction between RS-Au-SR complexes at shorter distances.

引用

页码：7374 / 7379

页数：6

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