Please use this identifier to cite or link to this item: http://scholarbank.nus.edu.sg/handle/10635/96429
Title: Electronic structure and magnetic properties of TMRh12 clusters
Authors: Zhang, G.W.
Feng, Y.P. 
Ong, C.K. 
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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