A1 Journal article (refereed)
Ab initio molecular dynamics studies of Au38(SR)24 isomers under heating (2019)
Juarez Mosqueda, R., Malola, S., & Häkkinen, H. (2019). Ab initio molecular dynamics studies of Au38(SR)24 isomers under heating. European Physical Journal D, 73(3), Article 62. https://doi.org/10.1140/epjd/e2019-90441-5
JYU authors or editors
Publication details
All authors or editors: Juarez Mosqueda, Rosalba; Malola, Sami; Häkkinen, Hannu
Journal or series: European Physical Journal D
ISSN: 1434-6060
eISSN: 1434-6079
Publication year: 2019
Volume: 73
Issue number: 3
Article number: 62
Publisher: Springer
Publication country: Germany
Publication language: English
DOI: https://doi.org/10.1140/epjd/e2019-90441-5
Publication open access: Openly available
Publication channel open access: Partially open access channel
Publication is parallel published (JYX): https://jyx.jyu.fi/handle/123456789/63479
Abstract
Despite the great success in achieving monodispersity for a great number of monolayer-protected clusters, to date little is known about the dynamics of these ultra-small metal systems, their decomposition mechanisms, and the energy that separates their structural isomers. In this work, we use density functional theory (DFT) to calculate and compare the ground state energy and the Born-Oppenheimer molecular dynamics of two well-known Au 38 (SCH 2 CH 2 Ph) 24 nanocluster isomers. The aim is to shed light on the energy difference between the two clusters isomers and analyze their decomposition mechanisms triggered by high temperatures. The results demonstrate that the energy that separates the two isomers is of the same order of magnitude as the energy difference between the fcc and hcp phases of bulk gold reported earlier. Moreover, the MD simulations show disordering and eventual fragmentation of the cluster structures at high temperature which seem to proceed via spontaneous formation of Au x (SR) y polymeric chains. Hence, these results greatly contribute to understanding the possible decomposition mechanism, stability and robustness of existing and new monolayer-protected clusters.
Keywords: nanoparticles; molecular dynamics
Contributing organizations
Related projects
- Metalli-molekyyli-rajapintojen nanorakenteet (NaMeMoInt)
- Häkkinen, Hannu
- Research Council of Finland
Ministry reporting: Yes
Reporting Year: 2019
JUFO rating: 1