Cobalt doped rings and cages of ZnO clusters: Motifs for magnetic cluster-assembled materials

Reber, Arthur C.; Khanna, Shiv N.; Hunjan, Jagtar Singh; Beltrán, Marcela R.

doi:10.1016/j.cplett.2006.07.045

Cited by 43 publications

(43 citation statements)

References 32 publications

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“…This is in sharp contrast to the GGA results discussed in the literature, [7][8][9] where one finds the tendency of FM in Co, Cu, and Ni doped ZnO cluster and the system is nonmagnetic upon Ti doping. Therefore, our calculation emphasizes the importance of inclusion of Hubbard U in the study of magnetism in TM doped ZnO cluster.…”

Section: A Doping Of Tm: Gga+ U Resultscontrasting

confidence: 54%

“…The cluster of this particular size has been reported to be the magic size cluster with the most stable configuration. 7,20 In this context, it is interesting to note that the experimental absorption energies of small ZnO nanoparticles are found to be very close to the optical excitation energy of Zn 12 O 12 cluster calculated in the framework of time dependent DFT ͑TDDFT͒. 21 This observation leads the authors of Ref.…”

Section: Structure Of the Clustermentioning

confidence: 89%

“…This structure is in good agreement with the structure reported earlier for the same size of the cluster. 7,8,20,21 The diameter of the cluster is ϳ6.35 Å. Although the size of the cluster is much smaller than the nanoparticles synthesized experimentally, however since all the atoms are located on the surface of a sphere in this cluster, it provides a unique opportunity to study in details the surface contribution to magnetism that will be relevant for a ZnO nanoparticle.…”

Section: Structure Of the Clustermentioning

confidence: 99%

“…Reber et al 7 have studied a small cluster of ZnO ͑Zn 12 O 12 ͒ in the framework of generalized gradient approximation ͑GGA͒ and reported that doping of Co leads to ferromagnetic coupling due to direct exchange interaction in this system. It was also reported that doping of Mn into the Zn 12 O 12 cluster yields antiferromagnetic ͑AFM͒ ground state for small Mn-Mn distance while ferromagnetic and AFM states are degenerate for large Mn-Mn distance.…”

Section: Introductionmentioning

confidence: 99%

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Electronic structure and magnetism of transition metal doped Zn12O12 clusters: Role of defects

Ganguli

Dasgupta

Sanyal

2010

Journal of Applied Physics

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Impacts of enhanced electronic correlation in anion p-orbitals on electronic structure and magnetic properties of nitrogen or carbon doped zinc oxide J. Appl. Phys. 111, 07E313 (2012) Magneto-optical spectrum of ZnO nanorods J. Appl. Phys. 111, 044305 (2012) First-principles study on electronic structures and magnetic properties of AlN nanosheets and nanoribbons J. Appl. Phys. 111, 043702 (2012) p-f hybridization in the ferromagnetic semiconductor HoN Appl. Phys. Lett. 100, 072108 (2012) Visible light photocatalysis of single-walled (Zn4/6Cu2/6O)3/(Zn5/6Cu1/6O)3 superlattice nanotube for redox reaction of water calculated by generalized gradient approximations with the Hubbard U model J. Appl. Phys. 111, 034318 (2012) Additional information on J. Appl. Phys. We present a comprehensive study of the energetics and magnetic properties of ZnO clusters doped with 3d transition metals ͑TMs͒ using ab initio density functional calculations in the framework of generalized gradient approximation+ Hubbard U ͑GGA+ U͒ method. Our results within GGA+ U for all 3d dopants except Ti indicate that antiferromagnetic interaction dominates in a neutral, defect-free cluster. Formation energies are calculated to identify the stable defects in the ZnO cluster. We have analyzed in details the role of these defects to stabilize ferromagnetism when the cluster is doped with Mn, Fe, and Co. Our calculations reveal that in the presence of charged defects the TM atoms residing at the surface of the cluster may have an unusual oxidation state, that plays an important role to render the cluster ferromagnetic. Defect induced magnetism in ZnO clusters without any TM dopants is also analyzed. These results on ZnO clusters may have significant contributions in the nanoengineering of defects to achieve desired ferromagnetic properties for spintronic applications.

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Section: A Doping Of Tm: Gga+ U Resultscontrasting

confidence: 54%

Section: Structure Of the Clustermentioning

confidence: 89%

Section: Structure Of the Clustermentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Electronic structure and magnetism of transition metal doped Zn12O12 clusters: Role of defects

Ganguli

Dasgupta

Sanyal

2010

Journal of Applied Physics

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“…In view of the recent reports 13,14,15 that Zn 12 O 12 is the magic cluster with the most stable configuration we confined our study to the 24-atom Zn 12 O 12 cluster. The cluster was simulated in a large cell (a cube of 20Å) surrounded by vacuum and periodic boundary conditions.…”

mentioning

confidence: 99%

The making of ferromagnetic Fe doped ZnO nanoclusters

Ganguli

Dasgupta

Sanyal

2009

Applied Physics Letters

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In this letter, the authors present a study of the energetics and magnetic interactions in Fe doped ZnO clusters by ab-initio density functional calculations. The results indicate that defects under suitable conditions can induce ferromagnetic interactions between the dopant Fe atoms whereas antiferromagnetic coupling dominates in a neutral defect-free cluster. The calculations also reveal an unusual ionic state of the dopant Fe atom residing at the surface of the cluster, a feature that is important to render the cluster ferromagnetic.Mn doped GaAs is a prototype diluted magnetic semiconductor (DMS). However its Curie temperature could be raised only to a maximum of ∼170 K 1 making it hardly useful for room temperature spintronic applications. For room temperature ferromagnetism (FM) ZnO and GaN were predicted to be promising as host materials. 2 Following this theoretical prediction there has been an avalanche of experimental work to realize room temperature FM in these systems. Among these materials transition metal (TM) doped ZnO received special attention as it was possible to dope TM's not only in bulk ZnO but also in thin films as well as nano-crystalline form of ZnO. However the experimental results on the realization of room temperature FM are highly controversial but there is general consensus that FM strongly depends on methods and conditions employed in the preparation of the samples.Nanoclusters of ZnO capable of sustaining ferromagnetic order are of particular interest since a clear understanding of the finite size effect on the magnetic properties of such systems is essential for the development of high-density storage media with nano sized constituent

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Computational Study of Cage Like (ZnO)₁₂ Cluster Using Hybrid and Hybrid Meta Functionals

Flores-Hidalgo¹,

Glossman‐Mitnik²,

Galván³

et al. 2013

J Chinese Chemical Soc

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Density Functional Theory employing hybrid and M06 functionals in combination with three different basis sets is used to calculate the ground state of a cage like (ZnO)12 nanocluster which has been consistently reported as the more stable cluster for its particular size. B3LYP and B3PW91 hybrid functionals combined with 6‐31+G*, Lanl2dz and SDD basis sets are employed to treat the ZnO molecular system. Alternatively, three M06 functionals in combination with three basis sets are employed in the nanostructure calculations. Results obtained by treating ZnO sodalite cage nanocluster with M06 functionals demonstrated comparable quality to results obtained with hybrid functionals. Within this study, efficient theoretical DFT methods with the widely known hybrid and the recently created M06 meta‐hybrid functionals are employed to study nanostructured ZnO. Our resulting parameters provide a fresh approach performance wise on the different theoretical methods to treat transition metal nanostructures, particularly, ZnO nanoclusters geometry and electronic structure.

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Cobalt doped rings and cages of ZnO clusters: Motifs for magnetic cluster-assembled materials

Cited by 43 publications

References 32 publications

Electronic structure and magnetism of transition metal doped Zn12O12 clusters: Role of defects

Electronic structure and magnetism of transition metal doped Zn12O12 clusters: Role of defects

The making of ferromagnetic Fe doped ZnO nanoclusters

Computational Study of Cage Like (ZnO)₁₂ Cluster Using Hybrid and Hybrid Meta Functionals

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Cobalt doped rings and cages of ZnO clusters: Motifs for magnetic cluster-assembled materials

Cited by 43 publications

References 32 publications

Electronic structure and magnetism of transition metal doped Zn12O12 clusters: Role of defects

Electronic structure and magnetism of transition metal doped Zn12O12 clusters: Role of defects

The making of ferromagnetic Fe doped ZnO nanoclusters

Computational Study of Cage Like (ZnO)12 Cluster Using Hybrid and Hybrid Meta Functionals

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Computational Study of Cage Like (ZnO)₁₂ Cluster Using Hybrid and Hybrid Meta Functionals