Structure and dynamics in liquid bismuth and Bin clusters: A density functional study
Akola, J., Atodiresei, N., Kalikka, J., Larrucea, J., & Jones, R. O. (2014). Structure and dynamics in liquid bismuth and Bin clusters: A density functional study. Journal of chemical physics, 141(19), Article 194503. https://doi.org/10.1063/1.4901525
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2014Copyright
© 2014 AIP Publishing LLC. Published in this repository with the kind permission of the publisher.
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.
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American Institute of PhysicsISSN Search the Publication Forum
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