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@ARTICLE{Akola:172680,
      author       = {Akola, J. and Atodiresei, N. and Kalikka, J. and Larrucea,
                      J. and Jones, R. O.},
      title        = {{S}tructure and dynamics in liquid bismuth and {B}in
                      clusters: {A} density functional study},
      journal      = {The journal of chemical physics},
      volume       = {141},
      number       = {19},
      issn         = {1089-7690},
      address      = {Melville, NY},
      publisher    = {American Institute of Physics},
      reportid     = {FZJ-2014-06132},
      pages        = {194503},
      year         = {2014},
      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 Bi n clusters of
                      0.3–0.5 eV/atom},
      cin          = {IAS-1 / PGI-1 / JARA-HPC},
      ddc          = {540},
      cid          = {I:(DE-Juel1)IAS-1-20090406 / I:(DE-Juel1)PGI-1-20110106 /
                      $I:(DE-82)080012_20140620$},
      pnm          = {422 - Spin-based and quantum information (POF2-422) /
                      Density functional simulations of phases of elements
                      $(jiff37_20121101)$},
      pid          = {G:(DE-HGF)POF2-422 / $G:(DE-Juel1)jiff37_20121101$},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:000345514700027},
      pubmed       = {pmid:25416894},
      doi          = {10.1063/1.4901525},
      url          = {https://juser.fz-juelich.de/record/172680},
}