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Issue 26, 2016
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Decoration of gold nanoparticles with cysteine in solution: reactive molecular dynamics simulations

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Abstract

The dynamics of gold nanoparticle functionalization by means of adsorption of cysteine molecules in water solution is simulated through classical reactive molecular dynamics simulations based on an accurately parametrized force field. The adsorption modes of the molecules are characterized in detail disclosing the nature of the cysteine–gold interactions and the stability of the final material. The simulation results agree satisfactorily with recent experimental and theoretical data and confirm previous findings for a similar system. The covalent attachments of the molecules to the gold support are all slow physisorptions followed by fast chemisorptions. However, a great variety of binding arrangements can be observed. Interactions with the adsorbate caused surface modulations in terms of adatoms and dislocations which contributed to strengthen the cysteine adsorption.

Graphical abstract: Decoration of gold nanoparticles with cysteine in solution: reactive molecular dynamics simulations

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Supplementary files

Article information


Submitted
18 Apr 2016
Accepted
28 May 2016
First published
15 Jun 2016

Nanoscale, 2016,8, 12929-12938
Article type
Paper

Decoration of gold nanoparticles with cysteine in solution: reactive molecular dynamics simulations

S. Monti, V. Carravetta and H. Ågren, Nanoscale, 2016, 8, 12929
DOI: 10.1039/C6NR03181A

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