Structures, stabilities, and magnetic properties of Cu-doped Zn nO n (n=3,9,12) clusters: A theoretical study

Computational and Theoretical Chemistry

Volumn 989, Issue , 2012, Pages 90-96

  Yong, Yongliang ^a   Wang, Zhen ^a   Liu, Kai ^a   Song, Bin ^a   He, Pimo ^a  

^a ZHEJIANG UNIVERSITY   (China)

Author keywords

Cu doped ZnO cluster; DFT calculations; Electronic structure; Magnetic property

Indexed keywords

EID: 84859980275     PISSN: 2210271X     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.comptc.2012.03.011     Document Type: Article

References (66)

1. Ohno H. Making nonmagnetic semiconductors ferromagnetic. Science 1998, 281:951-956.
2. Dietl T., Ohno H., Matsujura F., Cibert J., Ferrand D. Zener model description of ferromagnetism in zinc-blende magnetic semiconductors. Science 2000, 287:1019-1022.
3. Özgür ü., Avilov Y.I., Liu C., Teke A., Reshchikov M.A., Doĝan S., Avrutin V., Cho S.J., Morcoç M. A comprehensive review of ZnO materials and devices. J. Appl. Phys. 2005, 98:041301.
4. Catlow C.R.A., French S.A., Sokol A.A., Al-Sunaidi A.A., Woodley S.M. Zinc oxide: a case study in contemporary computational solid state chemistry. J. Comput. Chem. 2008, 29:2234-2249.
5. Klingshirn C. ZnO: from basics towards applications. Phys. Status Solidi 2007, 244:3027-3073.
6. Ye L.H., Freeman A.J., Delley B. Half-metallic ferromagnetism in Cu-doped ZnO: density functional calculations. Phys. Rev. B 2006, 73:033203.
7. Huang L.M., Rosa A.L., Ahuja R. Ferromagnetism in Cu-doped ZnO from first-principles theory. Phys. Rev. B 2006, 74:075206.
8. Ferhat M., Zaoui A., Ahuja R. Magnetism and band gap narrowing in Cu-doped ZnO. Appl. Phys. Lett. 2009, 94:142502.
9. Huang D., Zhao Y.J., Chen D.H., Shao Y.Z. Magnetism and clustering in Cu doped ZnO. Appl. Phys. Lett. 2008, 92:182509.
10. Buchholz D.B., Chang R.P.H., Song J.H., Ketterson J.B. Room-temperature ferromagnetism in Cu-doped ZnO thin films. Appl. Phys. Lett. 2005, 87:082504.
11. xO thin films. Appl. Phys. Lett. 2007, 90:062504.
12. Wang X., Xu J.B., Cheung W.Y., An J., Ke N. Aggregation-based growth and magnetic properties of inhomogeneous Cu-doped ZnO nanocrystals. Appl. Phys. Lett. 2007, 90:212502.
13. Tiwari A., Snure M., Kumar D., Abiade J.T. Ferromagnetism in Cu-doped ZnO films: role of charge carriers. Appl. Phys. Lett. 2008, 92:062509.
14. Sudakar C., Padmanabhan K., Naik R., Lawes G., Kriby B.J., Kumar S., Naik V.M. Ferromagnetism in CuO-ZnO multilayers. Appl. Phys. Lett. 2008, 93:042502.
15. Keavney D.J., Buchholz D.B., Ma Q., Chang R.P.H. Where does the spin reside in ferromagnetic Cu-doped ZnO?. Appl. Phys. Lett. 2007, 91:012501.
16. Xu Q., Schmidt H., Zhou S., Potzger K., Helm M., Hochmuth H., Lorenz M., Setzer A., Esquinazi P., Meinecke C., Grundmann M. Room temperature ferromagnetism in ZnO films due to defects. Appl. Phys. Lett. 2008, 92:082508.
17. Jensen P. Growth of nanostructures by cluster deposition: experiments and simple models. Rev. Mod. Phys. 1999, 71:1695-1735.
18. Shapira Y., Bindilatti V. Magnetization-step studies of antiferromagnetic clusters and single ions: exchange, anisotropy, and statistics. J. Appl. Phys. 2002, 92:4155-4185.
19. xS. Solid State Commun. 1991, 77:33-38.
20. Dmytruk A., Dmitruk I., Blonskyy I., Belosludov R., Kawazoe Y., Kasuya A. ZnO clusters: laser ablation production and time-of-flight mass spectroscopic study. Microelectron. J. 2009, 40:218-220.
21. Shi J., Chen J., Feng Z., Chen T., Wang X., Ying P., Li C. Time-resolved photoluminescence characteristics of subnanometer ZnO clusters confined in the micropores of zeolites. J. Phys. Chem. B 2006, 110:25612-25618.
22. Chen J., Feng Z., Ying P., Li C. ZnO clusters encapsulated inside micropores of zeolites studied by UV Raman and laser-induced luminescence spectroscopies. J. Phys. Chem. B 2004, 108:12669-12676.
23. Wu S., Yuan N., Xu H., Wang X., Schelly Z.A. Synthesis and bandgap oscillation of uncapped, ZnO clusters by electroporation of vesicles. Nanotechnology 2006, 17:4713-4718.
24. Wang F., Song H., Pan G., Fan L., Dai Q., Dong B., Liu H., Yu J., Wang X., Li L. Photoluminescence characteristics of ZnO clusters confined in the micropores of zeolite L. Mater. Res. Bull. 2009, 44:600-605.
25. i, i=1-9. Phys. Rev. A 2000, 62:053201.
26. Reber A.C., Khanna S.N., Hunjan J.S., Beltran M.R. Rings, towers, cages of ZnO. Eur. Phys. J. D 2007, 43:221-224.
27. Al-Sunaidi A.A., Sokol A.A., Catlow C.R.A., Woodley S.M. Structures of zinc oxide nanoclusters: as found by revolutionary algorithm techniques. J. Phys. Chem. C 2008, 112:18860-18875.
28. Catlow C.R.A., Bromley S.T., Hamad S., Mora-Fonz M., Sokola A.A., Woodley S.M. Modelling nano-clusters and nucleation. Phys. Chem. Chem. Phys. 2010, 12:786-881.
29. n (n=2-18). J. Phys. Chem. C 2007, 111:4956-4963.
30. i cluster. J. Am. Chem. Soc. 2003, 125:9494-9499.
31. Cheng X., Li F., Zhao Y. A DFT investigation on ZnO clusters and nanostructures. J. Mol. Struct. (Theochem) 2009, 894:121-127.
32. Zhao M., Xia Y., Tan Z., Liu X., Mei L. Design and energetic characterization of ZnO clusters from first-principles calculations. Phys. Lett. A 2007, 372:39-43.
33. n (n=24, 28, 36, and 48). J. Chem. Phys. 2008, 128:144710.
34. 34 magic cluster?. Phys. Lett. A 2010, 374:850-853.
35. 60 cluster: first-principles prediction of a sodalite motif for ZnO nanoclusters. J. Phys. Chem. C 2010, 114:5741-5744.
36. 12: a density-functional study. J. Phys. Chem. C 2011, 115:6455-6461.
37. Reber A.C., Khanna S.N., Hunjan J.S., Beltrán M.R. Cobalt doped rings and cages of ZnO clusters: motifs for magnetic cluster-assembled materials. Chem. Phys. Lett. 2006, 428:376-380.
38. Yadav M.K., Ghosh M., Biswas R., Raychaudhuri A.K., Mookerjee A., Datta S. Band-gap variation in Mg- and Cd-doped ZnO nanostructures and molecular clusters. Phys. Rev. B 2007, 76:195450.
39. 12 clusters: a first-principles study. J. Chem. Phys. 2006, 124:174705.
40. Chen Q., Wang J. Structural, electronic, and magnetic properties of TMZn11O12 and TM2Zn10O12 clusters (TM=Sc, Ti, V, Cr, Mn, Fe, Co, Ni, and Cu). Chem. Phys. Lett. 2009, 474:336-341.
41. Ganguli N., Dasgupta I., Sanyal B. The making of ferromagnetic Fe doped ZnO nanoclusters. Appl. Phys. Lett. 2009, 94:192503.
42. 12 clusters: role of defects. J. Appl. Phys. 2010, 108:123911.
43. Nagare B.J., Chacko S., Kanhere D.G. Ferromagnetism in carbon-doped zinc oxide systems. J. Phys. Chem. A 2010, 114:2689-2696.
44. n clusters; n=1-12, 16. J. Phys.: Condens. Matter 2011, 23:106004.
45. Delley B. An all-electron numerical method for solving the local density functional for polyatomic molecules. J. Chem. Phys. 1990, 92:508-517.
46. 3 approach. J. Chem. Phys. 2000, 113:7756-7764.
47. Perdew J.P., Burke K., Ernzerhof M. Generalized gradient approximation made simple. Phys. Rev. Lett. 1996, 77:3865-3868.
48. Dolg M., Wedig U., Stoll H., Preuss H. Energy-adjusted ab initio pseudopotentials for the first row transition elements. J. Chem. Phys. 1987, 86:866-872.
49. Bergner A., Dolg M., Kuechle W., Stoll H., Preuss H. Ab initio energy-adjusted pseudopotentials for elements of groups 13-17. Mol. Phys. 1993, 80:1431-1441.
50. 2. The gas-phase thermochemistry of ZnO. J. Chem. Phys. 1991, 95:7263-7268.
51. 2: infrared spectra of ZnO, OZnO, CdO, and OCdO in solid argon. J. Chem. Phys. 1997, 106:3457-3465.
52. Huber K.P., Herzberg G. Constants of Diatomic Molecules 1979, Van Nostrand-Reinhold, New York.
53. Watson L.R., Thiem T.L., Dressler R.A., Salter R.H., Murad E. High temperature mass spectrometric studies of the bond energies of gas-phase ZnO, NiO, and CuO. J. Phys. Chem. 1993, 97:5577-5580.
54. 2 ∏ state. J. Chem. Phys. 1987, 87:5670-5673.
55. n (n=2-26) clusters: a density-functional theory study. J. Chem. Phys. 2005, 123:144312.
56. n (n=1-10) clusters. J. Chem. Phys. 2008, 128:154304.
57. Methfessel M. Elastic constants and phonon frequencies of Si calculated by a fast full-potential linear-muffin-tin-orbital method. Phys. Rev. B 1988, 38:1537-1540.
58. Methfessel M., Rodriguez C.O., Andersen O.K. Fast full-potential calculations with a converged basis of atom-centered linear muffin-tin orbitals: structural and dynamic properties of silicon. Phys. Rev. B 1989, 40:2009-2012.
59. Methfessel M., vanSchilfgaarde M. Derivation of force theorems in density-functional theory: application to the full-potential LMTO method. Phys. Rev. B 1993, 48:4937-4940.
60. Methfessel M., vanSchilfgaarde M. Ab-initio molecular dynamics in the full-potential LMTO method: derivation of a practical force theorem. Int. J. Mod. Phys. B 1993, 7:262-265.
61. 20 clusters. Phys. Rev. A 2000, 62:023201.
62. 70 cage structure. Eur. Phys. J. D 2005, 32:59-62.
63. Li B.X., Cao P.L., Zhang R.Q., Lee S.T. Electronic and geometric structure of thin stable short silicon nanowires. Phys. Rev. B 2002, 65:125305.
64. 6 cluster. Phys. Lett. A 2003, 315:308-312.
65. Song B., Cao P.L. Geometric and electronic structures of small GaN clusters. Phys. Lett. A 2004, 328:364-374.
66. Ma Q., Buchholz D.B., Chang R.P.H. Local structures of copper-doped ZnO films. Phys. Rev. B 2008, 78:214429.