Molecular dynamics simulation of a DOPA/ST monolayer on the Au(111) surface

C. Kong, E.A.J.F. Peters, G. With, de, Hong-Xing Zhang

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Abstract

In order to study the influence of molecular structure on the formation of a monolayer, two molecules have been considered, namely N-stearoyldopamine (DOPA) and 4-stearyl-catechol (ST). The difference between these two molecules is the amide group in DOPA. By investigating these monolayers at different surface areas per molecule, the molecular configurations of a DOPA/ST monolayer on the Au(111) surface were obtained. We conclude that for both kinds of molecules, the p-interaction between the catechol group and the Au(111) surface is important. Compared to experimental results, the catechol groups are found either parallel or perpendicular to the Au(111) surface in MD simulation. The difference between DOPA and ST systems is that when there are fewer molecules on the Au(111) surface, in the DOPA system, the amount of catechol groups perpendicular with their hydroxyls orienting towards the surface is less than that of the ST system. Further analysis of catechol groups and amide groups indicates that various kinds of hydrogen bonds formed in the DOPA system have a profound influence on the structure and regularity of the monolayer.
Original languageEnglish
Pages (from-to)15426-15433
Number of pages8
JournalPhysical Chemistry Chemical Physics
Volume15
Issue number37
DOIs
Publication statusPublished - 2013

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Molecular dynamics
Monolayers
molecular dynamics
Computer simulation
simulation
Molecules
molecules
amides
Amides
regularity
catechol
molecular structure
Hydroxyl Radical
Molecular structure
hydrogen bonds
Hydrogen bonds
configurations
interactions

Cite this

@article{21d86570eb184f8c95e568724bd4c27c,
title = "Molecular dynamics simulation of a DOPA/ST monolayer on the Au(111) surface",
abstract = "In order to study the influence of molecular structure on the formation of a monolayer, two molecules have been considered, namely N-stearoyldopamine (DOPA) and 4-stearyl-catechol (ST). The difference between these two molecules is the amide group in DOPA. By investigating these monolayers at different surface areas per molecule, the molecular configurations of a DOPA/ST monolayer on the Au(111) surface were obtained. We conclude that for both kinds of molecules, the p-interaction between the catechol group and the Au(111) surface is important. Compared to experimental results, the catechol groups are found either parallel or perpendicular to the Au(111) surface in MD simulation. The difference between DOPA and ST systems is that when there are fewer molecules on the Au(111) surface, in the DOPA system, the amount of catechol groups perpendicular with their hydroxyls orienting towards the surface is less than that of the ST system. Further analysis of catechol groups and amide groups indicates that various kinds of hydrogen bonds formed in the DOPA system have a profound influence on the structure and regularity of the monolayer.",
author = "C. Kong and E.A.J.F. Peters and {With, de}, G. and Hong-Xing Zhang",
year = "2013",
doi = "10.1039/C3CP51973b",
language = "English",
volume = "15",
pages = "15426--15433",
journal = "Physical Chemistry Chemical Physics",
issn = "1463-9076",
publisher = "Royal Society of Chemistry",
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Molecular dynamics simulation of a DOPA/ST monolayer on the Au(111) surface. / Kong, C.; Peters, E.A.J.F.; With, de, G.; Zhang, Hong-Xing.

In: Physical Chemistry Chemical Physics, Vol. 15, No. 37, 2013, p. 15426-15433.

Research output: Contribution to journalArticleAcademicpeer-review

TY - JOUR

T1 - Molecular dynamics simulation of a DOPA/ST monolayer on the Au(111) surface

AU - Kong, C.

AU - Peters, E.A.J.F.

AU - With, de, G.

AU - Zhang, Hong-Xing

PY - 2013

Y1 - 2013

N2 - In order to study the influence of molecular structure on the formation of a monolayer, two molecules have been considered, namely N-stearoyldopamine (DOPA) and 4-stearyl-catechol (ST). The difference between these two molecules is the amide group in DOPA. By investigating these monolayers at different surface areas per molecule, the molecular configurations of a DOPA/ST monolayer on the Au(111) surface were obtained. We conclude that for both kinds of molecules, the p-interaction between the catechol group and the Au(111) surface is important. Compared to experimental results, the catechol groups are found either parallel or perpendicular to the Au(111) surface in MD simulation. The difference between DOPA and ST systems is that when there are fewer molecules on the Au(111) surface, in the DOPA system, the amount of catechol groups perpendicular with their hydroxyls orienting towards the surface is less than that of the ST system. Further analysis of catechol groups and amide groups indicates that various kinds of hydrogen bonds formed in the DOPA system have a profound influence on the structure and regularity of the monolayer.

AB - In order to study the influence of molecular structure on the formation of a monolayer, two molecules have been considered, namely N-stearoyldopamine (DOPA) and 4-stearyl-catechol (ST). The difference between these two molecules is the amide group in DOPA. By investigating these monolayers at different surface areas per molecule, the molecular configurations of a DOPA/ST monolayer on the Au(111) surface were obtained. We conclude that for both kinds of molecules, the p-interaction between the catechol group and the Au(111) surface is important. Compared to experimental results, the catechol groups are found either parallel or perpendicular to the Au(111) surface in MD simulation. The difference between DOPA and ST systems is that when there are fewer molecules on the Au(111) surface, in the DOPA system, the amount of catechol groups perpendicular with their hydroxyls orienting towards the surface is less than that of the ST system. Further analysis of catechol groups and amide groups indicates that various kinds of hydrogen bonds formed in the DOPA system have a profound influence on the structure and regularity of the monolayer.

U2 - 10.1039/C3CP51973b

DO - 10.1039/C3CP51973b

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VL - 15

SP - 15426

EP - 15433

JO - Physical Chemistry Chemical Physics

JF - Physical Chemistry Chemical Physics

SN - 1463-9076

IS - 37

ER -