Structure of the interface between water and self-assembled monolayers of neutral, anionic and cationic alkane thiols

被引：12

作者：

Szefczyk, Borys ^{[1
,2
]}

Franco, Ricardo ^{[3
]}

Gomes, Jose A. N. F. ^{[1
]}

Cordeiro, M. Natalia D. S. ^{[1
]}

机构：

[1] Univ Porto, REQUIMTE, Dept Chem, Fac Sci, P-4169007 Oporto, Portugal

[2] Wroclaw Univ Technol, Inst Phys & Theoret Chem, PL-50370 Wroclaw, Poland

[3] Univ Nova Lisboa, REQUIMTE, Dept Chem, Fac Sci & Technol, P-2829516 Caparica, Portugal

来源：

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM | 2010年 / 946卷 / 1-3期

关键词：

Dipole moment; Surface; Gold (111); Gromacs; Tilt angle; MOLECULAR-DYNAMICS; ADSORPTION; AU(111); DENSITY; FILMS; GOLD; SPECTROSCOPY; SIMULATIONS;

D O I：

10.1016/j.theochem.2009.11.021

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：

Molecular dynamics simulations of self-assembled monolayers (SAMs) of alkanethiol derivatives interfaced with water reveal the structure of the interface and show how it influences the properties of water. Three SAMs of different character (neutral, anionic and cationic) are compared: 6-hexanethiol, 11-mercaptoundecanoic acid and 11-amino-1-undecanethiol. The simulation captures phenomena such as the hydrophobic gap, local increase of the density of water near the interface and ordering of water into layers. (C) 2009 Elsevier B.V. All rights reserved.

引用

页码：83 / 87

页数：5

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