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|Title:||Electronic structure and magnetic properties of TMRh12 clusters||Authors:||Zhang, G.W.
|Issue Date:||Oct-1996||Citation:||Zhang, G.W.,Feng, Y.P.,Ong, C.K. (1996-10). Electronic structure and magnetic properties of TMRh12 clusters. Zeitschrift fur Physik D-Atoms Molecules and Clusters 38 (3) : 241-247. ScholarBank@NUS Repository.||Abstract:||The electronic structure and magnetic properties of Rh 3d transition-metal (TMRh12) clusters are studied by using a linear combination of atomic orbitals and molecular orbitals method within the density functional theory. The equilibrium bond lengths obtained for TMRh12 clusters compare well with other theoretical results and show a small contraction in comparison with those of Rh13 and bulk interatomic spacings. A contraction trend is also established for TMRh12 with an increase in the atomic number of the TM atoms. A mechanism leading to a giant magnetic moment on Rh and a local magnetic moment on impurities is discussed in detail. An interesting antiferromagnetic-to-ferromagnetic switch of impurities with an increase in the atomic number is found and accounted for in terms of the virtual bound-state model. The relationship between magnetic moments of the clusters and the interatomic spacing is investigated systemmatically, and superparamagnetic behaviour for some TMRh12 clusters is found. © Springer-Verlag 1996.||Source Title:||Zeitschrift fur Physik D-Atoms Molecules and Clusters||URI:||http://scholarbank.nus.edu.sg/handle/10635/96429||ISSN:||01787683|
|Appears in Collections:||Staff Publications|
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