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Technical Report CMS-TR-20041020


Title Structures, Energetics, and Magnetic Properties of NinB Clusters with n=1–8,12
Author/s Mrinalini Deshpande
Michigan Technological University, Houghton, Michigan 49931, USA


D. G. Kanhere
Centre for Modeling and Simulation, Savitribai Phule Pune University, Pune 411 007 India


Ravindra Pandey
Michigan Technological University, Houghton, Michigan 49931, USA
Abstract We report the results of calculations which were performed to investigate equilibrium structures, electronic and magnetic properties of small NinB clusters with n=1–8,12 within the framework of density functional theory. The calculated results find that doping of boron enhances the binding energy but reduces the magnetic moments of Ni clusters. The boron prefers to maximize the number of Ni–B bonds by selecting the site which increases the coordination of nickel atoms with B, and is seen to induce significant changes in the geometries of the host clusters for n<4. This study also reveals that some of the NinB clusters considered have a substantial higher highest ocupied-lowest unoccupied molecular orbital gap of spin-up electrons as compared to that of spin-down electrons. This may have interesting consequences in the case of the spin-polarized transport, where there will be no conductance for spin-up electrons in such NinB clusters.
Keywords
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Citing This Document Mrinalini Deshpande, D. G. Kanhere, and Ravindra Pandey , Structures, Energetics, and Magnetic Properties of NinB Clusters with n=1–8,12 . Technical Report CMS-TR-20041020 of the Centre for Modeling and Simulation, Savitribai Phule Pune University, Pune 411007, India (2004); available at http://cms.unipune.ernet.in/reports/.
Notes, Published Reference, Etc. Published as Physical Review A71 063202 (2005)
Contact kanhere AT unipune.ac.in
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