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2010 | 118 | 5 | 967-968
Article title

Application of the Package SIESTA to Linear Models of a Molecular Chromium-Based Ring

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Abstracts
EN
We investigate for the first time the electronic and magnetic properties of the linear models of Cr_8F_8(Piv)_{16} molecular ring using the SIESTA package. In the first step the proper values of the SIESTA parameters and the optimal basis set needed for the convergence of the total energy are established. Next the estimates of the magnetic coupling J confirming the previous density functional theory calculations are presented.
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Contributors
author
  • Faculty of Physics, A. Mickiewicz University, Umultowska 85, 61-614 Poznań, Poland
  • Institute of Physics, University of Zielona Góra, Prof. Z. Szafrana 4a, 65-516 Zielona Góra, Poland
author
  • Faculty of Physics, A. Mickiewicz University, Umultowska 85, 61-614 Poznań, Poland
author
  • Faculty of Physics, A. Mickiewicz University, Umultowska 85, 61-614 Poznań, Poland
References
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Document Type
Publication order reference
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YADDA identifier
bwmeta1.element.bwnjournal-article-appv118n5103kz
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