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Decoration of gold nanoparticles with cysteine in solution: reactive molecular dynamics simulations
KTH, School of Biotechnology (BIO), Theoretical Chemistry and Biology. Institute of Chemistry of Organometallic Compounds, Italy.
KTH, School of Biotechnology (BIO), Theoretical Chemistry and Biology.
2016 (English)In: Nanoscale, ISSN 2040-3364, E-ISSN 2040-3372, Vol. 8, no 26, 12929-12938 p.Article in journal (Refereed) PublishedText
Abstract [en]

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.

Place, publisher, year, edition, pages
2016. Vol. 8, no 26, 12929-12938 p.
National Category
Chemical Sciences
URN: urn:nbn:se:kth:diva-190529DOI: 10.1039/c6nr03181aISI: 000379490600012PubMedID: 27305447ScopusID: 2-s2.0-84977080775OAI: diva2:953025

QC 20160816

Available from: 2016-08-16 Created: 2016-08-12 Last updated: 2016-08-16Bibliographically approved

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