TY  - JOUR
AU  - Akola, J.
AU  - Atodiresei, N.
AU  - Kalikka, J.
AU  - Larrucea, J.
AU  - Jones, R. O.
TI  - Structure and dynamics in liquid bismuth and Bin clusters: A density functional study
JO  - The journal of chemical physics
VL  - 141
IS  - 19
SN  - 1089-7690
CY  - Melville, NY
PB  - American Institute of Physics
M1  - FZJ-2014-06132
SP  - 194503
PY  - 2014
AB  - 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
LB  - PUB:(DE-HGF)16
UR  - <Go to ISI:>//WOS:000345514700027
C6  - pmid:25416894
DO  - DOI:10.1063/1.4901525
UR  - https://juser.fz-juelich.de/record/172680
ER  -