Сибирский федеральный университет

Тип публикации: статья из журнала

Год издания: 2017

Идентификатор DOI: 10.1039/c7ra10759e

Аннотация: Molecular dynamics simulations (MDs) based on a reactive force field (ReaxFF) are carried out to investigate typical adsorption modes of trisodium citrate (CIT) on gold nanoparticles (AuNPs). All possible configurations of CIT on a model AuNP in solution are identified and the stabilizing role played by the adsorbate on the AuNP structure is disclosed by analyzing protonation state, dynamics and interactions of the molecules with the surrounding environment. A realistic scenario is created by sampling extensively the conformational space of citrate and by validating the simulation results against data extracted from the literature. Carboxyl moieties are found in contact with the gold substrate through one or both oxygens and Na+ ions are present in the adsorbed citrate layer. Citrate binding is relatively strong and its action as a chelator stabilizes surface reconstructions. The molecules have the tendency to self-assemble and form a stable cover, which is reinforced by adatoms. All the results are in perfect agreement with experimental observations and theoretical data. © 2017 The Royal Society of Chemistry.

Журнал: RSC Advances

Выпуск журнала: Vol. 7, Is. 78

Номера страниц: 49655-49663

ISSN журнала: 20462069

Издатель: Royal Society of Chemistry

• Monti S. (CNR-ICCOM, Institute of Chemistry of Organometallic Compounds, via G. Moruzzi 1, Pisa, Italy)
• Barcaro G. (CNR-IPCF, Institute of Chemical and Physical Processes, via G. Moruzzi 1, Pisa, Italy)
• Sementa L. (CNR-IPCF, Institute of Chemical and Physical Processes, via G. Moruzzi 1, Pisa, Italy)
• Carravetta V. (CNR-IPCF, Institute of Chemical and Physical Processes, via G. Moruzzi 1, Pisa, Italy)
• Ågren H. (KTH Royal Institute of Technology, School of Biotechnology, Division of Theoretical Chemistry and Biology, Stockholm, Sweden, Institute of Nanotechnology Spectroscopy and Quantum Chemistry, Siberian Federal University, Svobodny pr. 79, Krasnoyarsk, Russian Federation)

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