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Density functional study of structure and dynamics in liquid antimony and Sbn clusters

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Density functional study of structure and dynamics in liquid antimony and Sbn clusters. / Jones, R. O.; Ahlstedt, O.; Akola, J.; Ropo, M.

In: Journal of Chemical Physics, Vol. 146, No. 19, 194502, 21.05.2017.

Research output: Contribution to journalArticleScientificpeer-review

Harvard

Jones, RO, Ahlstedt, O, Akola, J & Ropo, M 2017, 'Density functional study of structure and dynamics in liquid antimony and Sbn clusters', Journal of Chemical Physics, vol. 146, no. 19, 194502. https://doi.org/10.1063/1.4983219

APA

Jones, R. O., Ahlstedt, O., Akola, J., & Ropo, M. (2017). Density functional study of structure and dynamics in liquid antimony and Sbn clusters. Journal of Chemical Physics, 146(19), [194502]. https://doi.org/10.1063/1.4983219

Vancouver

Jones RO, Ahlstedt O, Akola J, Ropo M. Density functional study of structure and dynamics in liquid antimony and Sbn clusters. Journal of Chemical Physics. 2017 May 21;146(19). 194502. https://doi.org/10.1063/1.4983219

Author

Jones, R. O. ; Ahlstedt, O. ; Akola, J. ; Ropo, M. / Density functional study of structure and dynamics in liquid antimony and Sbn clusters. In: Journal of Chemical Physics. 2017 ; Vol. 146, No. 19.

Bibtex - Download

@article{c1cdd9f195ca473ab4b3bab3eb874acd,
title = "Density functional study of structure and dynamics in liquid antimony and Sbn clusters",
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.",
author = "Jones, {R. O.} and O. Ahlstedt and J. Akola and M. Ropo",
year = "2017",
month = "5",
day = "21",
doi = "10.1063/1.4983219",
language = "English",
volume = "146",
journal = "Journal of Chemical Physics",
issn = "0021-9606",
publisher = "American Institute of Physics",
number = "19",

}

RIS (suitable for import to EndNote) - Download

TY - JOUR

T1 - Density functional study of structure and dynamics in liquid antimony and Sbn clusters

AU - Jones, R. O.

AU - Ahlstedt, O.

AU - Akola, J.

AU - Ropo, M.

PY - 2017/5/21

Y1 - 2017/5/21

N2 - 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.

AB - 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.

U2 - 10.1063/1.4983219

DO - 10.1063/1.4983219

M3 - Article

VL - 146

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

SN - 0021-9606

IS - 19

M1 - 194502

ER -