作者
Jaakko Akola, Nicolae Atodiresei, Janne Kalikka, Julen Larrucea, Robert O Jones
发表日期
2014/11/21
期刊
The Journal of Chemical Physics
卷号
141
期号
19
出版商
AIP Publishing
简介
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 …
引用总数
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学术搜索中的文章
J Akola, N Atodiresei, J Kalikka, J Larrucea, RO Jones - The Journal of Chemical Physics, 2014