Density functional study of structure and dynamics in liquid antimony and Sb-n clusters
Loading...
Access rights
openAccess
publishedVersion
URL
Journal Title
Journal ISSN
Volume Title
A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä
This publication is imported from Aalto University research portal.
View publication in the Research portal (opens in new window)
View/Open full text file from the Research portal (opens in new window)
View publication in the Research portal (opens in new window)
View/Open full text file from the Research portal (opens in new window)
Date
Department
Major/Subject
Mcode
Degree programme
Language
en
Pages
11
Series
Journal of Chemical Physics, Volume 146, issue 19, pp. 1-11
Abstract
Density functional/molecular dynamics simulations have been performed on liquid antimony (588 atoms and six temperatures between 600 K and 1300 K) and on neutral Sb clusters with up to 14 atoms. We study structural patterns (coordination numbers, bond angles, and ring patterns, structure factors, pair distribution functions) and dynamical properties (vibration frequencies, diffusion constants, power spectra, dynamical structure factors, viscosity) and compare with available experimental results and with the results of our previous simulations on Bi. Three short covalent bonds characteristic of pnictogens are common in the clusters, and higher temperatures lead in the liquid to broader bond angle distributions, larger total cavity volumes, and weaker correlations between neighboring bond lengths. There are clear similarities between the properties of Sb and Bi aggregates.Description
Other note
Citation
Jones, R O, Ahlstedt, O, Akola, J & Ropo, M 2017, 'Density functional study of structure and dynamics in liquid antimony and Sb-n clusters', Journal of Chemical Physics, vol. 146, no. 19, 194502, pp. 1-11. https://doi.org/10.1063/1.4983219