A1 Journal article (refereed)
Monte Carlo Simulations of Au38(SCH3)24 Nanocluster Using Distance-Based Machine Learning Methods (2020)

Pihlajamäki, A., Hämäläinen, J., Linja, J., Nieminen, P., Malola, S., Kärkkäinen, T., & Häkkinen, H. (2020). Monte Carlo Simulations of Au38(SCH3)24 Nanocluster Using Distance-Based Machine Learning Methods. Journal of Physical Chemistry A, 124(23), 4827-4836. https://doi.org/10.1021/acs.jpca.0c01512

JYU authors or editors

Pihlajamäki, Antti
Hämäläinen, Joonas
Linja, Joakim
Nieminen, Paavo
Malola, Sami
Kärkkäinen, Tommi
Häkkinen, Hannu

Publication details

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

Journal or series: Journal of Physical Chemistry A

ISSN: 1089-5639

eISSN: 1520-5215

Publication year: 2020

Volume: 124

Issue number: 23

Pages range: 4827-4836

Publisher: American Chemical Society

Publication country: United States

Publication language: English

DOI: https://doi.org/10.1021/acs.jpca.0c01512

Publication open access: Not open

Publication channel open access:

Publication is parallel published (JYX): https://jyx.jyu.fi/handle/123456789/69062

Abstract

We present an implementation of distance-based machine learning (ML) methods to create a realistic atomistic interaction potential to be used in Monte Carlo simulations of thermal dynamics of thiolate (SR) protected gold nanoclusters. The ML potential is trained for Au38(SR)24 by using previously published, density functional theory (DFT) -based, molecular dynamics (MD) simulation data on two experimentally characterised structural isomers of the cluster, and validated against independent DFT MD simulations. This method opens a door to efficient probing of the configuration space for further investigations of thermal-dependent electronic and optical properties of Au38(SR)24. Our ML implementation strategy allows for generalisation and accuracy control of distance-based ML models for complex nanostructures having several chemical elements and interactions of varying strength.

Keywords: nanoparticles; Monte Carlo methods; simulation; machine learning

Fields of science: