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@ARTICLE{Jones:830116,
      author       = {Jones, Robert O. and Ahlstedt, O. and Akola, Jaakko and
                      Ropo, M.},
      title        = {{D}ensity functional study of structure and dynamics in
                      liquid antimony and {S}b n clusters},
      journal      = {The journal of chemical physics},
      volume       = {146},
      number       = {19},
      issn         = {1089-7690},
      address      = {Melville, NY},
      publisher    = {American Institute of Physics},
      reportid     = {FZJ-2017-03699},
      pages        = {194502},
      year         = {2017},
      abstract     = {Density functional/molecular dynamics simulations have been
                      performed on liquid antimony (588 atoms and six temperatures
                      between 600 K and 1300 K) and on neutral Sb clusters with up
                      to 14 atoms. We study structural patterns (coordination
                      numbers, bond angles, and ring patterns, structure factors,
                      pair distribution functions) and dynamical properties
                      (vibration frequencies, diffusion constants, power spectra,
                      dynamical structure factors, viscosity) and compare with
                      available experimental results and with the results of our
                      previous simulations on Bi. Three short covalent bonds
                      characteristic of pnictogens are common in the clusters, and
                      higher temperatures lead in the liquid to broader bond angle
                      distributions, larger total cavity volumes, and weaker
                      correlations between neighboring bond lengths. There are
                      clear similarities between the properties of Sb and Bi
                      aggregates},
      cin          = {IAS-1 / PGI-1 / JARA-FIT / JARA-HPC},
      ddc          = {540},
      cid          = {I:(DE-Juel1)IAS-1-20090406 / I:(DE-Juel1)PGI-1-20110106 /
                      $I:(DE-82)080009_20140620$ / $I:(DE-82)080012_20140620$},
      pnm          = {142 - Controlling Spin-Based Phenomena (POF3-142) / 143 -
                      Controlling Configuration-Based Phenomena (POF3-143) /
                      Density functional calculations with molecular dynamics --
                      amorphous and crystalline alloys $(jiff05_20150501)$ /
                      Density functional simulations of phases of elements
                      $(jiff37_20121101)$},
      pid          = {G:(DE-HGF)POF3-142 / G:(DE-HGF)POF3-143 /
                      $G:(DE-Juel1)jiff05_20150501$ /
                      $G:(DE-Juel1)jiff37_20121101$},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:000401776300025},
      pubmed       = {pmid:28527440},
      doi          = {10.1063/1.4983219},
      url          = {https://juser.fz-juelich.de/record/830116},
}