A1 Journal article (refereed)
Dynamics of weak interactions in the ligand layer of meta-mercaptobenzoic acid protected gold nanoclusters Au68(m-MBA)32 and Au144(m-MBA)40 (2020)


Mammen, N., Malola, S., Honkala, K., & Häkkinen, H. (2020). Dynamics of weak interactions in the ligand layer of meta-mercaptobenzoic acid protected gold nanoclusters Au68(m-MBA)32 and Au144(m-MBA)40. Nanoscale, 12(48), 23859-23868. https://doi.org/10.1039/d0nr07366k


JYU authors or editors


Publication details

All authors or editorsMammen, Nisha; Malola, Sami; Honkala, Karoliina; Häkkinen, Hannu

Journal or seriesNanoscale

ISSN2040-3364

eISSN2040-3372

Publication year2020

Volume12

Issue number48

Pages range23859-23868

PublisherRoyal Society of Chemistry (RSC)

Publication countryUnited Kingdom

Publication languageEnglish

DOIhttps://doi.org/10.1039/d0nr07366k

Publication open accessOpenly available

Publication channel open accessPartially open access channel

Publication is parallel published (JYX)https://jyx.jyu.fi/handle/123456789/72853


Abstract

Atomically precise metal nanoclusters, stabilized and functionalized by organic ligands, are emerging nanomaterials with potential applications in plasmonics, nano-electronics, bio-imaging, nanocatalysis, and as therapeutic agents or drug carriers in nanomedicine. The ligand layer has an important role in modifying the physico-chemical properties of the clusters and in defining the interactions between the clusters and the environment. While this role is well recognized from a great deal of experimental studies, there is very little theoretical information on dynamical processes within the layer itself. Here, we have performed extensive molecular dynamics simulations, with forces calculated from the density functional theory, to investigate thermal stability and dynamics of the ligand layer of the meta-mercaptobenzoic acid (m-MBA) protected Au68 and Au144 nanoclusters, which are the first two gold nanoclusters structurally solved to atomic precision by electron microscopy [Azubel et al., Science, 2014, 345, 909 and ACS Nano, 2017, 11, 11866]. We visualize and analyze dynamics of three distinct non-covalent interactions, viz., ligand–ligand hydrogen bonding, metal–ligand O[double bond, length as m-dash]C–OH⋯Au interaction, and metal–ligand Ph(π)⋯Au interaction. We discuss their relevance for defining, at the same time, the dynamic stability and reactivity of the cluster. These interactions promote the possibility of ligand addition reactions for bio-functionalization or allow the protected cluster to act as a catalyst where active sites are dynamically accessible inside the ligand layer.


Keywordsnanoparticlesclustersgoldligands

Free keywordsmetal nanoclusters; organic ligands


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Ministry reportingYes

Reporting Year2020

JUFO rating2


Last updated on 2024-14-02 at 18:17