Theoretical studies of the defect structures and spin Hamiltonian parameters for manganese(II) and nickel(II) doped Zn(en)₃(NO₃)₂ single crystals

References

• A. Abragam and B. Bleaney, Electron Paramagnetic Resonance of Transition Ions, Oxford University Press, London, 1986.
   Google Scholar
• A.S. Chakravarty, Introduction to the Magnetic Properties of Solids, John Wiley & Sons Inc. Press, New York, 1980.
   Google Scholar
• W.L. Yu and M.G. Zhao, Spin-Hamiltonian parameters of state 6 ions, Phys. Rev. B. 37 (1988), pp. 9254–9267. doi: 10.1103/PhysRevB.37.9254
   PubMed Web of Science ®Google Scholar
• J.J. Chen and M.G. Zhao, High-order perturbation formulae of the spin-Hamiltonian parameters for the ground state 3A2(F) of d8 ions in rhombic symmetry, Phys. Stat. Sol. B. 143 (1987), pp. 647–653. doi: 10.1002/pssb.2221430224
   Google Scholar
• A.J. Pamphile-Adrián, P.P. Florez-Rodriguez, M.H.M. Pires, G. Perez, and F.B. Passos, Selective hydrogenolysis of glycerol over Ir-Ni bimetallic catalysts, Catal. Today 289 (2017), pp. 302–308.
   Google Scholar
• C.A. Wegermann, P. Strapasson, S.M.M. Romanowski, A. Bortoluzzi, R.R. Ribeiro, F.S. Nunes, and S.M. Drechsel, Synthesis, characterization and catalytic activity toward dye decolorization by manganese (II) mononuclear complexes, Appl. Catal. A-Gen. 454 (2013), pp. 11–20. doi: 10.1016/j.apcata.2012.12.036
   Web of Science ®Google Scholar
• A. Jouini, A. Yoshikawa, Y. Guyot, A. Brenier, T. Fukuda, and G. Boulon, Potential candidate for new tunable solid-state laser between 1 and 2 μm: Ni2+-doped MgAl2O4 spinel grown by the micro-pulling-down method, Opt. Mater. 30 (2007), pp. 47–49. doi: 10.1016/j.optmat.2006.11.027
   Web of Science ®Google Scholar
• D. Lamey, O. Beswick, F.C. Lizana, P.J. Dyson, E. Sulman, and L.K. Minsker, Highly selective immobilized bimetallic Ni-Au nanoparticle catalyst for the partial hydrogenation of m-dinitrobenzene, Appl. Catal. A-Gen. 542 (2017), pp. 182–190. doi: 10.1016/j.apcata.2017.05.015
   Web of Science ®Google Scholar
• P.V. Lakshmi, T.S. Rao, K. Neeraja, D.V.K. Reddy, N. Veeraiah, and M.R. Reddy, Influence of Mn2+ sensitizers on orange-red emission of Pr3+ ions in BaO–Al2O3–B2O3–SiO2 glass system, J. Lumin. 190 (2017), pp. 379–385. doi: 10.1016/j.jlumin.2017.05.016
   Web of Science ®Google Scholar
• S. Rayati, E. Khodaei, M. Jafarian, and A. Wojtczak, Mn-Schiff base complex supported on magnetic nanoparticles: Synthesis, crystal structure, electrochemical properties and catalytic activities for oxidation of olefins and sulfides, Polyhedron 133 (2017), pp. 327–335. doi: 10.1016/j.poly.2017.05.049
   Web of Science ®Google Scholar
• P.V. Bernhardt and M.J. Riley, Structural definition of the low-temperature phase transition of Tris(ethane-1,2-diamine)zinc(II) Dinitrate, Aust. J. Chem. 56 (2003), pp. 287–291. doi: 10.1071/CH03023
   Web of Science ®Google Scholar
• R.D. Peacock and B. Stewart, The circularly polarised luminescence spectrum of [Cr(en)3]3+ in the uniaxial single crystal host 2[Rh(en)3Cl3].NaCl.6H2O, Chem. Commun. 5 (1982), pp. 295–296. doi: 10.1039/c39820000295
   Google Scholar
• N. Norani, H. Rahemi, S.F. Tayyari, and M.J. Riley, Conformational stabilities, infrared, and vibrational dichroism spectroscopy studies of tris(ethylenediamine) zinc(II) chloride, J. Mol. Model. 15 (2009), pp. 25–34. doi: 10.1007/s00894-008-0370-4
   PubMed Web of Science ®Google Scholar
• N.Y. Mostafa, Z.K. Heiba, and M.M. Ibrahim, Structure and optical properties of ZnO produced from microwave hydrothermal hydrolysis of tris(ethylenediamine)zinc nitrate complex, J. Mol. Struct. 1079 (2015), pp. 480–485. doi: 10.1016/j.molstruc.2014.09.059
   Web of Science ®Google Scholar
• R.A. Palmer, M.C.L. Yang, and J.C. Hempel, Electronic structure of the Tris(ethylenediamine) manganese(II) Ion. Circular and linear dichroism and electron paramagnetic resonance spectra of Mn(en)3(NO3)2, Inorg. Chem. 17 (1978), pp. 1200–1203. doi: 10.1021/ic50183a022
   Web of Science ®Google Scholar
• C.R. Wilson, M.J. Riley, D. Wang, and G.R. Hanson, Electron paramagnetic resonance of Ni(II) doped tris(ethylenediamine)zinc(II) dinitrate, Chem. Phys. 217 (1997), pp. 63–70. doi: 10.1016/S0301-0104(97)00030-X
   Web of Science ®Google Scholar
• D. Neill, M.J. Riley, and C.H.L. Kennard, Tris(ethylenediamine-N,N’)zinc(II) dinitrate, Acta Cryst. C53 (1997), pp. 701–703.
   Google Scholar
• R.A. Palmer and M.C.L. Yang, Single crystal circular and linear dichroism spectra and absolute configuration of M(en)3(NO3)2 (M=Zn(II), Cu(II), Ni(II), Co(II), Mn(II) and Ru(II), Chem. Phys. Lett. 31 (1975), pp. 492–497. doi: 10.1016/0009-2614(75)85070-6
   Web of Science ®Google Scholar
• M.C.L. Yang and R.A. Palmer, Natural solid state optical activity of tris(ethylenediamine)metal(II) nitrates. II. Single-crystal circular and linear dichroism spectra of tris(ethylenediamine)cobalt(II) nitrate, J. Am. Chem. Soc. 97 (1975), pp. 5390–5395. doi: 10.1021/ja00852a012
   Web of Science ®Google Scholar
• A.B.P. Lever, Inorganic Electronic Spectroscopy, Elsevier Science Publishers, Amsterdam, 1984.
   Google Scholar
• J.A. Aramburu and M. Moreno, A charge-transfer contribution to the g∥ shift of d7 ions in strong field situations, J. Chem. Phys. 79 (1983), pp. 4996–4999. doi: 10.1063/1.445593
   Web of Science ®Google Scholar
• J.A. Aramburu and M. Moreno, The anomalous quasi isotropic [g] tensor found for CdBr2:Ag2+and AgBr0.15Cl0.85:Ag2+: An explanation through strong covalency, Solid State Commun. 62 (1987), pp. 513–516. doi: 10.1016/0038-1098(87)91110-0
   Web of Science ®Google Scholar
• C.K. Jorgensen, Absorption Spectra and Chemical Bonding in Complexes, 2nd ed. Pergamon Press Oxford, London, New York and Paris, 1964.
   Google Scholar
• M.Q. Kuang, S.Y. Wu, B.T. Song, L.L. Li, and Z.H. Zhang, Theoretical studies of the spin Hamiltonian parameters for Cr+ in NaX (X=F, Cl, Br), Optik. 124 (2013), pp. 892–896. doi: 10.1016/j.ijleo.2012.02.024
   Web of Science ®Google Scholar
• Y.X. Hu, S.Y. Wu, and X.F. Wang, Spin Hamiltonian parameters and local structures for tetragonal and orthorhombic Ir2+ centers in AgCl, Philosoph. Mag. 90 (2010), pp. 1391–1400. doi: 10.1080/14786430903369585
   Web of Science ®Google Scholar
• H.M. Zhang, S.Y. Wu, and M.Q. Kuang, Investigations on the spin Hamiltonian parameters and the local structures for the orthorhombic [CuX4(H2O)2]2− centers in NH4X (X=Cl, Br), Compt. Theor. Chem. 984 (2012), pp. 137–141. doi: 10.1016/j.comptc.2012.01.022
   Web of Science ®Google Scholar
• L.L. Li, S.Y. Wu, and M.Q. Kuang, Investigations on the electron paramagnetic resonance parameters for Mn2+ in the ABF3 fluoroperovskites, Spectrochim. Acta A. 79 (2011), pp. 82–86. doi: 10.1016/j.saa.2011.02.006
   Web of Science ®Google Scholar
• H.M. Zhang, S.Y. Wu, X.F. Wang, and Y.X. Hu, Theoretical studies of the spin Hamiltonian parameters and local structure for the tetragonal Rh2+ center in thombohedral BaTiO3, Mod. Phys. Lett. B. 23 (2009), pp. 2115–2122. doi: 10.1142/S0217984909020266
   Web of Science ®Google Scholar
• L.L. Li, S.Y. Wu, and M.Q. Kuang, Theoretical investigations of the spin Hamiltonian parameters for LiF:Mn2+, Optik. 122 (2011), pp. 2026–2028. doi: 10.1016/j.ijleo.2010.12.025
   Web of Science ®Google Scholar
• S.Y. Wu and W.C. Zheng, High-order perturbation formulas of the zero-field splitting for 3d5ion in tetragonal symmetry, Physica B. 296 (2001), pp. 351–355. doi: 10.1016/S0921-4526(00)00567-6
   Google Scholar
• R.D. Shannon, Revised effective ionic radii and systematic studies of interatomic distances in halides and chalcogenides, Acta Crystallogr. A. 32 (1976), pp. 751–767. doi: 10.1107/S0567739476001551
   Web of Science ®Google Scholar
• M. Moreno, M.T. Barriuso, and J.A. Aramburu, Impurity-ligand distances derived from magnetic resonance and optical parameters, Appl. Magn. Reson. 3 (1992), pp. 283–304. doi: 10.1007/BF03166698
   Web of Science ®Google Scholar
• D.J. Newman and B. Ng, The superposition model of crystal fields, Rep. Prog. Phys. 52 (1989), pp. 699–763. doi: 10.1088/0034-4885/52/6/002
   Web of Science ®Google Scholar
• H.M. Zhang, S.Y. Wu, M.Q. Kuang, and Z.H. Zhang, Investigation of the EPR parameters and local structures for Cu2+ in Bis(I -asparaginato) M(II) catalysts (M=Zn, Cd, Mg), J. Phys. Chem. Solids 73 (2012), pp. 846–850. doi: 10.1016/j.jpcs.2012.02.021
   Web of Science ®Google Scholar
• S.Y. Wu, H.M. Zhang, P Xu, and S.X. Zhang, Studies on the defect structure for Cu2+ in CdSe nanocrystals, Spectrochimica Acta A. 75 (2010), pp. 230–234. doi: 10.1016/j.saa.2009.10.016
   PubMed Web of Science ®Google Scholar
• L.L. Li, S.Y. Wu, P. Xu, and S.X. Zhang, Studies on the spin Hamiltonian parameters and local structure for Rh4+ and Ir4+ in TiO2, Phys. Chem. Miner. 37 (2010), pp. 497–504. doi: 10.1007/s00269-009-0351-x
   Web of Science ®Google Scholar
• H.M. Zhang, S.Y. Wu, P. Xu, and L.L. Li, Investigations of the spin Hamiltonian parameters and local structure for the rhombic Cu2+ center in rutile, Mod. Phys. Lett. B. 24 (2010), pp. 2357–2364.
   Google Scholar
• D.J. Newman, D.C. Pryce, and W.A. Runciman, Superposition model analysis of the near infrared spectrum of Fe2+ in pyrope-almandine garnets, Am. Mineral. 63 (1978), pp. 1278–1281.
   Web of Science ®Google Scholar
• C. Rudowicz, Z.Y. Yang, Y.Y. Yeung, and J. Qin, Crystal field and microscopic spin Hamiltonians approach including spin–spin and spin–other-orbit interactions for d2 and d8 ions at low symmetry C3 symmetry sites: V3+ in Al2O3, J. Phys. Chem. Solids. 64 (2003), pp. 1419–1428. doi: 10.1016/S0022-3697(03)00190-2
   Web of Science ®Google Scholar
• E. Clementi, D.L. Raimondi, and W.P. Reinhardt, Atomic screening constants from SCF functions. II. Atoms with 37 to 86 electrons, J. Chem. Phys. 47 (1967), pp. 1300–1307. doi: 10.1063/1.1712084
   Web of Science ®Google Scholar
• J.S. Griffith, The Theory of Transition-Metal Ions, Cambridge University Press, London, 1964.
   Google Scholar
• M.G. Zhao, J.A. Xu, G.R. Bai, and H.S. Xie, Erratum: -orbital theory and high-pressure effects upon the EPR spectrum of ruby, Phys. Rev. B. 27 (1983), pp. 1516–1522. doi: 10.1103/PhysRevB.27.1516
   Web of Science ®Google Scholar
• D.W. Smith, Relationship between electron spin resonance g-values and covalent bonding in tetragonal copper(II) compounds, J. Chem. Soc. A. 92 (1970), pp. 3108–3120. doi: 10.1039/j19700003108
   Google Scholar
• B.R. McGarvey, The isotropic hyperfine interaction, J. Phys. Chem. 71 (1967), pp. 51–66. doi: 10.1021/j100860a007
   Web of Science ®Google Scholar
• R.M. Macfarlane, Perturbation methods in the calculation of Zeeman interactions and magnetic dipole line strengths for d3 trigonal-crystal spectra, Phys. Rev. B. 1 (1970), pp. 989–1004. doi: 10.1103/PhysRevB.1.989
   Web of Science ®Google Scholar
• S.Y. Wu and W.C. Zheng, Theoretical investigations of the zero-field splittings and g factors for the Cr3+ ion at the rhombic defect site in the AgCl crystal, J. Phys. Condens. Matter. 10 (1998), pp. 7545–7551.
   Google Scholar
• R. Dingle and R.A. Palmer, The Source of spectral band intensity in tris ethylenediamine complexes, Theor. Chem. Acc. 6 (1966), pp. 249–256. doi: 10.1007/BF02394701
   Google Scholar
• R.M. Macfarlane, Zero field splittings of t23 cubic terms, J. Chem. Phys. 47 (1967), pp. 2066–2073. doi: 10.1063/1.1712238
   Web of Science ®Google Scholar
• Z.H. Zhang, S.Y. Wu, X.F. Wang, and Y.X. Hu, Studies of the spin Hamiltonian parameters for NiX2 and CdX2:Ni2+ (X=Cl, Br), Def. Diff. Forum. 282 (2009), pp. 25–30.
   Google Scholar
• S.Y. Wu, L.H. Wei, Z.H. Zhang, and X.F. Wang, Studies on the spin Hamiltonian parameters of vitamin B12r, Spectrochim. Acta A. 71 (2009), pp. 2023–2025. doi: 10.1016/j.saa.2008.07.041
   Web of Science ®Google Scholar
• H.M. Zhang, S.Y. Wu, P. Xu, and L.L. Li, Theoretical studies of the local structures and EPR parameters for various Rh2+ centers in AgCl, J. Mol. Struc.: TheoChem. 953 (2010), pp. 157–162. doi: 10.1016/j.theochem.2010.05.021
   Web of Science ®Google Scholar
• Z.H. Zhang, S.Y. Wu, L.H. Wei, X.F. Wang, and Y.X. Hu, Theoretical investigations on the spin Hamiltonian parameters and local structures for the trigonal Ni2+centers in CsMgX3 (X=Cl, Br, I), Radiat. Eff. Def. Solids. 164 (2009), pp. 493–499. doi: 10.1080/10420150801979422
   Web of Science ®Google Scholar
• H. Takeuchi, H. Tanaka, and M. Arakawa, An EPR study of anisotropies of several Cr3+ centres in CsMgCl3, J. Phys. Condens. Matter. 5 (1993), pp. 9205–9214.
   Google Scholar
• H.N. Dong, X.S. Liu, and H.F. Zhou, Investigations of the spin Hamiltonian parameters and local structures for Fe3+, Cr3+ and Mn4+ in rutile TiO2 single crystal, Physica B. 477 (2015), pp. 45–51. doi: 10.1016/j.physb.2015.08.002
   Web of Science ®Google Scholar
• H.N. Dong, X.S. Liu, and H.F. Zhou, The studies of the spin Hamiltonian parameters and local structures for various 3d3 hexacyanometallates of paramagnetic salts with diluents, Int. J. Mod. Phys B. 30 (2016), pp. 1650204: 1–11. doi: 10.1142/S0217979216502040
   Web of Science ®Google Scholar
• S.Y. Wu, X.Y. Gao, and H.N. Dong, Investigations on the angular distortions around V2+ in CsMgX3 (X=Cl, Br, I), J. Magn. Magn. Mater. 301 (2006), pp. 67–73. doi: 10.1016/j.jmmm.2005.06.010
   Web of Science ®Google Scholar
• S.Y. Wu, G.D. Lu, H.M. Zhang, and J.S. Yao, Studies on the local angular distortions around the impurity Co2+ in CdCl2, CdBr2and PbI2, Radiat. Eff. Def. Solids. 162 (2007), pp. 393–399. doi: 10.1080/10420150601122686
   Web of Science ®Google Scholar
• S.Y. Wu, W.Z. Yan, and X.Y. Gao, Theoretical studies of the spin Hamiltonian parameters and the local structures for M2+ (M=Co, Mn, V and Ni) ions in CsMgCl3, Spectrochim. Acta A. 60 (2004), pp. 701–707.
   Google Scholar
• X.F. Hu, S.Y. Wu, M.Q. Kuang, and G.L. Li, Studies on the local angular distortion and spin Hamiltonian parameters for the trigonal Co2+ center in MgCl2, Z. Naturforsch. A. 69 (2014), pp. 562–568.
   Google Scholar
• C.C. Ding, S.Y. Wu, L.J. Zhang, G.L. Li, and Z.H. Zhang, Theoretical investigations on the defect structures and spin Hamiltonian parameters for various orthorhombic Rh2+ centres in KTiOPO4 and KTiOAsO4, Physica B. 479 (2015), pp. 21–25. doi: 10.1016/j.physb.2015.09.026
   Web of Science ®Google Scholar
• M.Q. Kuang, S.Y. Wu, B.T. Song, and X.F. Hu, Investigations of the g factors and local structure for orthorhombic Cu2+(1) site in fresh PrBa2Cu3O6+x powders, Condens. Matter Phys. 15 (2012), pp. 33701: 1–6. doi: 10.5488/CMP.15.33701
   Web of Science ®Google Scholar