Electronic structure, electrical and magnetic properties of RMo(8)O(14) compounds (R = La, Ce, Pr, Nd, Sm) containing bicapped Mo(8) clusters.
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.
Max-Planck-Institut für Festkörperforschung, Heisenbergstrasse 1, D-70569 Stuttgart, Germany. rgautier@ensc-rennes.fr
Régis
R
Gautier
Ole Krogh
OK
Andersen
Patrick
P
Gougeon
Jean-François
JF
Halet
Enric
E
Canadell
James D
JD
Martin