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Journal Article

Electronic Structure, Electrical and Magnetic Properties of RMo8O14 Compounds (R = La, Ce, Pr, Nd, Sm) Containing Bicapped Mo8 Clusters

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Gautier,  R.
Former Departments, Max Planck Institute for Solid State Research, Max Planck Society;

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Andersen,  O. K.
Former Departments, Max Planck Institute for Solid State Research, Max Planck Society;

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Citation

Gautier, R., Andersen, O. K., Gougeon, P., Halet, J. F., Canadell, E., & Martin, J. D. (2002). Electronic Structure, Electrical and Magnetic Properties of RMo8O14 Compounds (R = La, Ce, Pr, Nd, Sm) Containing Bicapped Mo8 Clusters. Inorganic Chemistry, 41(18), 4689-4699.


Cite as: https://hdl.handle.net/21.11116/0000-000E-F1E9-B
Abstract
Magnetic and electrical resistivity properties of RMo8O14 (R =
La, Ce, Pr, Nd, Sm) compounds containing different bicapped-
octahedral Mo-8 clusters are discussed. Extended Huckel (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.