Journal Article

FZJ-2017-03699

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Density functional study of structure and dynamics in liquid antimony and Sb n clusters

Jones, R. O. (Corresponding author)FZJ* ; Ahlstedt, O. ; Akola, J.FZJ* ; Ropo, M.

2017
American Institute of Physics Melville, NY

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Please use a persistent id in citations: http://hdl.handle.net/2128/18954  doi:10.1063/1.4983219

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

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Contributing Institute(s):

1. Quanten-Theorie der Materialien (IAS-1)
2. Quanten-Theorie der Materialien (PGI-1)
3. JARA-FIT (JARA-FIT)
4. JARA - HPC (JARA-HPC)

Research Program(s):

1. 142 - Controlling Spin-Based Phenomena (POF3-142) (POF3-142)
2. 143 - Controlling Configuration-Based Phenomena (POF3-143) (POF3-143)
3. Density functional calculations with molecular dynamics -- amorphous and crystalline alloys (jiff05_20150501) (jiff05_20150501)
4. Density functional simulations of phases of elements (jiff37_20121101) (jiff37_20121101)

Appears in the scientific report 2017

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Database coverage:
; ; Current Contents - Physical, Chemical and Earth Sciences ; Ebsco Academic Search ; IF < 5 ; JCR ; NCBI Molecular Biology Database ; Nationallizenz ; SCOPUS ; Science Citation Index ; Science Citation Index Expanded ; Thomson Reuters Master Journal List ; Web of Science Core Collection

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