Issue 45, 2019

Evidencing the relationship between isomer spectra and melting: the 20- and 55-atom silver and gold cluster cases

Abstract

The present work highlights the links between melting properties and structural excitation spectra of small gold and silver clusters. The heat capacity curves are computed for Ag20, Au20, Ag55, Au55 and their ions, using a parallel-tempering molecular dynamics scheme to explore the density functional based tight binding (DFTB) potential energy surfaces and the multiple histogram method. It is found that clusters having very symmetric lowest energy structures (Au20, Ag55 and their ions) present sharp or relatively sharp solid-to-liquid transitions and large melting temperatures, important structural excitation energies and a discrete isomer spectrum. Opposite trends are observed for less ordered clusters (Ag20, Au55 and their ions). Regarding the structural evolution with temperature, very symmetric clusters exhibit minor evolution up to the starting melting temperature. The present study also highlights that, in contrast with the case of Au20, a single electron excess or deficiency is not determinant regarding the melting characteristics, even quantitatively, for clusters containing 55 atoms, for gold as for silver.

Graphical abstract: Evidencing the relationship between isomer spectra and melting: the 20- and 55-atom silver and gold cluster cases

Supplementary files

Article information

Article type
Paper
Submitted
11 Jul 2019
Accepted
06 Sep 2019
First published
10 Sep 2019

Phys. Chem. Chem. Phys., 2019,21, 24857-24866

Evidencing the relationship between isomer spectra and melting: the 20- and 55-atom silver and gold cluster cases

M. Rapacioli, F. Spiegelman and N. Tarrat, Phys. Chem. Chem. Phys., 2019, 21, 24857 DOI: 10.1039/C9CP03897C

To request permission to reproduce material from this article, please go to the Copyright Clearance Center request page.

If you are an author contributing to an RSC publication, you do not need to request permission provided correct acknowledgement is given.

If you are the author of this article, you do not need to request permission to reproduce figures and diagrams provided correct acknowledgement is given. If you want to reproduce the whole article in a third-party publication (excluding your thesis/dissertation for which permission is not required) please go to the Copyright Clearance Center request page.

Read more about how to correctly acknowledge RSC content.

Social activity

Spotlight

Advertisements