A1 Journal article (refereed)
A method for structure prediction of metal-ligand interfaces of hybrid nanoparticles (2019)

Malola, S., Nieminen, P., Pihlajamäki, A., Hämäläinen, J., Kärkkäinen, T., & Häkkinen, H. (2019). A method for structure prediction of metal-ligand interfaces of hybrid nanoparticles. Nature Communications, 10, Article 3973. https://doi.org/10.1038/s41467-019-12031-w

JYU authors or editors

Publication details

All authors or editors: Malola, Sami; Nieminen, Paavo; Pihlajamäki, Antti; Hämäläinen, Joonas; Kärkkäinen, Tommi; Häkkinen, Hannu

Journal or series: Nature Communications

eISSN: 2041-1723

Publication year: 2019

Volume: 10

Article number: 3973

Publisher: Nature Publishing Group

Publication country: United Kingdom

Publication language: English

DOI: https://doi.org/10.1038/s41467-019-12031-w

Publication open access: Openly available

Publication channel open access: Open Access channel

Publication is parallel published (JYX): https://jyx.jyu.fi/handle/123456789/65458


Hybrid metal nanoparticles, consisting of a nano-crystalline metal core and a protecting shell of organic ligand molecules, have applications in diverse areas such as biolabeling, catalysis, nanomedicine, and solar energy. Despite a rapidly growing database of experimentally determined atom-precise nanoparticle structures and their properties, there has been no successful, systematic way to predict the atomistic structure of the metal-ligand interface. Here, we devise and validate a general method to predict the structure of the metal-ligand interface of ligand-stabilized gold and silver nanoparticles, based on information about local chemical environments of atoms in experimental data. In addition to predicting realistic interface structures, our method is useful for investigations on the steric effects at the metal-ligand interface, as well as for predicting isomers and intermediate structures induced by thermal dynamics or interactions with the environment. Our method is applicable to other hybrid nanomaterials once a suitable set of reference structures is available.

Keywords: nanoparticles; ligands; computational chemistry

Contributing organizations

Related projects

Ministry reporting: Yes

Reporting Year: 2019

JUFO rating: 3

Last updated on 2022-20-09 at 15:37