title: Structure and dynamics in liquid bismuth and Bi(n) clusters: a density functional study.
abstract: 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.
authors.affiliation: Department of Physics, Tampere University of Technology, P.O. Box 692, FI-33101 Tampere, Finland.
authors.forename: J
authors.initials: J
authors.lastname: Akola
authors.affiliation: Peter Grünberg Institut PGI-1 and Institute for Advanced Simulation IAS-1, Forschungszentrum Jülich, D-52425 Jülich, Germany.
authors.forename: N
authors.initials: N
authors.lastname: Atodiresei
authors.affiliation: Department of Physics, Tampere University of Technology, P.O. Box 692, FI-33101 Tampere, Finland.
authors.forename: J
authors.initials: J
authors.lastname: Kalikka
authors.affiliation: Nanoscience Center, Department of Physics, University of Jyväskylä, P.O. Box 35, FI-40014 Jyväskylä, Finland.
authors.forename: J
authors.initials: J
authors.lastname: Larrucea
authors.affiliation: Peter Grünberg Institut PGI-1 and JARA/HPC, Forschungszentrum Jülich, D-52425 Jülich, Germany.
authors.forename: R O
authors.initials: RO
authors.lastname: Jones