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

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• 作者：Ré ; gis Gautier ; Ole Krogh Andersen ; Patrick Gougeon ; Jean-Franç ; ois Halet ; Enric Canadell ; and James D. Martin
• 刊名：Inorganic Chemistry
• 出版年：2002
• 出版时间：September 9, 2002
• 年：2002
• 卷：41
• 期：18
• 页码：4689 - 4699
• 全文大小：387K
• 年卷期：v.41,no.18(September 9, 2002)
• ISSN：1520-510X

文摘

Magnetic and electrical resistivity properties of RMo₈O₁₄ (R = La, Ce, Pr, Nd, Sm) compounds containing differentbicapped-octahedral Mo₈ clusters are discussed. Extended Hückel (EH) molecular calculations were carried out inorder to study the influence of the position of metal capping atoms on the electronic structure of different Mo₈isomers. Different optimal metal electron counts are possible for these clusters. Periodic density functional calculationsconfirm the molecular character of these compounds and allow the understanding of their semiconducting andmagnetic properties.