Structure of the methylthiolate monolayer on Ag (111): The role of substrate vacancies

被引：5

作者：

Abufager, P. N. ^{[1
,2
]}

Soria, L. Alvarez ^{[3
,4
]}

Martiarena, M. L. ^{[3
,4
]}

Reuter, K. ^{[5
]}

Busnengo, H. F. ^{[1
,2
]}

机构：

[1] Univ Nacl Rosario, Lab Colis Atom, Fac Ciencias Exactas Ingn & Agrimensura, RA-2000 Rosario, Santa Fe, Argentina

[2] Consejo Nacl Invest Cient & Tecn CONICET, Inst Fis Rosario, RA-2000 Rosario, Santa Fe, Argentina

[3] Ctr Atom Bariloche, RA-8400 San Carlos De Bariloche, Rio Negro, Argentina

[4] Inst Balseiro, RA-8400 San Carlos De Bariloche, Rio Negro, Argentina

[5] Tech Univ Munich, Dept Chem, D-85747 Garching, Germany

来源：

CHEMICAL PHYSICS LETTERS | 2011年 / 503卷 / 1-3期

关键词：

SELF-ASSEMBLED MONOLAYERS; SCANNING-TUNNELING-MICROSCOPY; INITIO MOLECULAR-DYNAMICS; TOTAL-ENERGY CALCULATIONS; AUGMENTED-WAVE METHOD; ULTRASOFT PSEUDOPOTENTIALS; INDUCED RECONSTRUCTION; ROOM-TEMPERATURE; BASIS-SET; AU(111);

D O I：

10.1016/j.cplett.2011.01.002

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 use Density-Functional Theory to investigate the structure and stability of a methylthiolate self-assembled monolayer (SAM) on Ag (111). Focusing on the role of substrate vacancies, we indeed find various structures with a reduced Ag-atom density in the outermost substrate layer that are significantly more stable than an unreconstructed SAM/substrate interface. The most stable structure exhibits a very small rumpling of the methylthiolate layer and a mean height of the anchoring S atoms above the surface that are both in excellent agreement with experiment. Previously reported discrepancies thus result from an insufficient configurational screening. (C) 2011 Elsevier B. V. All rights reserved.

引用

页码：71 / 74

页数：4

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