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Magnetic Properties of (ZnS)n (n=1-12) Cluster Due to B, C, N and O Doping 


Navjot Kaur1*, Kanchan L. Singh1, Hitesh Sharma2
1DAV Institute of Engineering & Technology, Jalandhar, Punjab, India
2Department of Applied Science, Punjab Technical University, Kapurthala, Punjab, India


First principal calculations have been performed using Spin polarized Density Functional Theory (DFT) to study the magnetic properties of B, N, C and O doped (ZnS)n (n = 1 to 12) nanoclusters. All dopants were doped at S site in (ZnS)n clusters. The binding energy of (ZnS)n clusters decrease when doped with B, C and N atoms where as it increases with O doping. The electronic HOMO-LUMO gap of (ZnS)n clusters decreases when doped with the non magnetic impurities w.r.t pure (ZnS)n . No ferromagnetism was observed in pure (ZnS)n clusters which confirm the absence of surface magnetism or intrinsic magnetism. The B, C and N atoms induces magnetic moment of 1 µB (n=10) & 3 µB for (n = 11), 2 µB and 1 µB respectively. No ferromagnetism was observed in O doped (ZnS)n clusters. The local magnetic moment is mainly localized at B, N and C atoms in (ZnS)n clusters. The origin of ferromagnetism may be attributed due to strong p-d hybridization. The results offers valuable insights for experimental work on introducing magnetism in ZnS systems. 



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DFT, ZnS Clusters, ferromagnetism, Non magnetic doping 

Received:                   Published Date:

12 Nov 2014             05 Jan 2015

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