Electronic structure,electrical and magnetic properties of RMo(8)O(14) compounds (R = La,Ce, Pr,Nd, Sm) containing bicapped Mo(8) clusters |
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Authors: | Gautier Régis Andersen Ole Krogh Gougeon Patrick Halet Jean-François Canadell Enric Martin James D |
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Institution: | Max-Planck-Institut für Festk?rperforschung, Heisenbergstrasse 1, D-70569 Stuttgart, Germany. rgautier@ensc-rennes.fr |
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Abstract: | Magnetic and electrical resistivity properties of RMo(8)O(14) (R = La, Ce, Pr, Nd, Sm) compounds containing different bicapped-octahedral Mo(8) clusters are discussed. Extended Hückel (EH) molecular calculations were carried out in order to study the influence of the position of metal capping atoms on the electronic structure of different Mo(8) isomers. Different optimal metal electron counts are possible for these clusters. Periodic density functional calculations confirm the molecular character of these compounds and allow the understanding of their semiconducting and magnetic properties. |
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