Change search
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • harvard1
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • Other style
More styles
Language
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Other locale
More languages
Output format
  • html
  • text
  • asciidoc
  • rtf
Decoration of gold nanoparticles with cysteine in solution: reactive molecular dynamics simulations
KTH, School of Biotechnology (BIO), Theoretical Chemistry and Biology.
KTH, School of Biotechnology (BIO), Theoretical Chemistry and Biology.ORCID iD: 0000-0002-1763-9383
2016 (English)In: Nanoscale, ISSN 2040-3364, E-ISSN 2040-3372, Vol. 8, no 26, 12929-12938 p.Article in journal (Refereed) Published
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
Royal Society of Chemistry, 2016. Vol. 8, no 26, 12929-12938 p.
Keyword [en]
Adsorption, Amino acids, Gold, Metal nanoparticles, Molecules, Nanoparticles, Adsorption modes, Covalent attachment, Force fields, Gold Nanoparticles, Gold support, Reactive molecular dynamics, Surface modulations, Water solutions
National Category
Physical Chemistry
Identifiers
URN: urn:nbn:se:kth:diva-198481DOI: 10.1039/c6nr03181aISI: 000379490600012PubMedID: 27305447Scopus ID: 2-s2.0-84977080775OAI: oai:DiVA.org:kth-198481DiVA: diva2:1056704
Note

QC 20161216

Available from: 2016-12-15 Created: 2016-12-15 Last updated: 2016-12-16Bibliographically approved
In thesis
1. Molecular Dynamics Studies of the Adsorption of Biomolecular Systems on Metal and Metal Oxide Surfaces
Open this publication in new window or tab >>Molecular Dynamics Studies of the Adsorption of Biomolecular Systems on Metal and Metal Oxide Surfaces
2016 (English)Doctoral thesis, comprehensive summary (Other academic)
Place, publisher, year, edition, pages
KTH Royal Institute of Technology, 2016. 74 p.
Series
TRITA-BIO-Report, ISSN 1654-2312 ; 2016:19
National Category
Theoretical Chemistry
Research subject
Theoretical Chemistry and Biology
Identifiers
urn:nbn:se:kth:diva-198489 (URN)978-91-7729-180-0 (ISBN)
Public defence
2016-12-16, FP41, Roslagstullsbacken 33, Stockholm, 09:15 (English)
Opponent
Supervisors
Note

QC 20161220

Available from: 2016-12-20 Created: 2016-12-15 Last updated: 2016-12-21Bibliographically approved

Open Access in DiVA

No full text

Other links

Publisher's full textPubMedScopus

Search in DiVA

By author/editor
Monti, SusannaÅgren, Hans
By organisation
Theoretical Chemistry and Biology
In the same journal
Nanoscale
Physical Chemistry

Search outside of DiVA

GoogleGoogle Scholar

Altmetric score

Total: 17 hits
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • harvard1
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • Other style
More styles
Language
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Other locale
More languages
Output format
  • html
  • text
  • asciidoc
  • rtf