A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä
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-tekijät tai -toimittajat

Julkaisun tiedot

Julkaisun kaikki tekijät tai toimittajat: Mammen, Nisha; Malola, Sami; Honkala, Karoliina; Häkkinen, Hannu

Lehti tai sarja: Nanoscale

ISSN: 2040-3364

eISSN: 2040-3372

Julkaisuvuosi: 2020

Volyymi: 12

Lehden numero: 48

Artikkelin sivunumerot: 23859-23868

Kustantaja: Royal Society of Chemistry (RSC)

Julkaisumaa: Britannia

Julkaisun kieli: englanti

DOI: https://doi.org/10.1039/d0nr07366k

Julkaisun avoin saatavuus: Avoimesti saatavilla

Julkaisukanavan avoin saatavuus: Osittain avoin julkaisukanava

Julkaisu on rinnakkaistallennettu (JYX): https://jyx.jyu.fi/handle/123456789/72853

Tiivistelmä

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.

YSO-asiasanat: nanohiukkaset; klusterit; kulta; ligandit

Vapaat asiasanat: metal nanoclusters; organic ligands

Liittyvät organisaatiot

Hankkeet, joissa julkaisu on tehty

OKM-raportointi: Kyllä

Raportointivuosi: 2020

JUFO-taso: 2