This title appears in the Scientific Report :
2014
Please use the identifier:
http://hdl.handle.net/2128/19010 in citations.
Please use the identifier: http://dx.doi.org/10.1063/1.4901525 in citations.
Structure and dynamics in liquid bismuth and Bin clusters: A density functional study
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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Personal Name(s): | Akola, J. (Corresponding Author) |
---|---|
Atodiresei, N. / Kalikka, J. / Larrucea, J. / Jones, R. O. | |
Contributing Institute: |
Quanten-Theorie der Materialien; IAS-1 JARA - HPC; JARA-HPC Quanten-Theorie der Materialien; PGI-1 |
Published in: | The @journal of chemical physics, 141 (2014) 19, S. 194503 |
Imprint: |
Melville, NY
American Institute of Physics
2014
|
DOI: |
10.1063/1.4901525 |
PubMed ID: |
25416894 |
Document Type: |
Journal Article |
Research Program: |
Density functional simulations of phases of elements Spin-based and quantum information |
Link: |
OpenAccess |
Publikationsportal JuSER |
Please use the identifier: http://dx.doi.org/10.1063/1.4901525 in citations.
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 Bi n clusters of 0.3–0.5 eV/atom |