Structure and dynamics in liquid bismuth and Bin clusters: A density functional study

Density functional/molecular dynamics simulations with more than 500 atoms have been performed on liquid bismuth at 573, 773, 923, and 1023 K and on neutral Bi clusters with up to 14 atoms. There are similar structural patterns (coordination numbers, bond angles, and ring patterns) in the liquid and...

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Bibliographic Details
Published in:The Journal of chemical physics 2014-11, Vol.141 (19)
Main Authors: Atodiresei, N, Kalikka, J, Larrucea, J
Format: Article
Language:English
Subjects:
Bismuth
Clusters
Coordination numbers
Coupling (molecular)
Covalent bonds
Density
Distribution functions
Dynamic structural analysis
Molecular dynamics
Physics
Power spectra
Spin-orbit interactions
Structure factor
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Summary:Density functional/molecular dynamics simulations with more than 500 atoms have been performed on liquid bismuth at 573, 773, 923, and 1023 K and on neutral Bi clusters with up to 14 atoms. There are similar structural patterns (coordination numbers, bond angles, and ring patterns) in the liquid and the clusters, with significant differences from the rhombohedral crystalline form. We study the details of the structure (structure factor, pair, and cavity distribution functions) and dynamical properties (vibration frequencies, diffusion constants, power spectra), and compare with experimental results where available. While the three short covalent bonds typical to pnictogens are characteristic in both liquid and clusters, the number of large voids and the total cavity volume is much larger in the liquid at 1023 K, with larger local concentration variations. The inclusion of spin-orbit coupling results in a lowering of the cohesive energies in Bin clusters of 0.3–0.5 eV/atom.
ISSN:0021-9606
1089-7690
DOI:10.1063/1.4901525