Density functional study of structure and dynamics in liquid antimony and Sb-n clusters

Robert O. Jones, O. Ahlstedt, J. Akola, M. Ropo

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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.

Original languageEnglish
Article number194502
Pages (from-to)1-11
Number of pages11
JournalJournal of Chemical Physics
Volume146
Issue number19
DOIs
Publication statusPublished - 21 May 2017
MoE publication typeA1 Journal article-refereed

Keywords

  • GROUP-V ELEMENTS
  • AB-INITIO
  • PHOTOELECTRON-SPECTROSCOPY
  • ELECTRONIC-PROPERTIES
  • CRYSTAL-STRUCTURE
  • PHASE-TRANSITION
  • TEMPERATURE-DEPENDENCE
  • MOLECULAR-DYNAMICS
  • BLACK PHOSPHORUS
  • DEGREES K

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