Structural, Electronic and Magnetic Properties of Con-xMnx(n=0—9, x=0—9) Clusters for Density Functional Calculations

Chem. J. Chinese Universities ›› 2009, Vol. 30 ›› Issue (11(1)): 42.

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Structural, Electronic and Magnetic Properties of Co_n-xMn_x(n=0—9, x=0—9) Clusters for Density Functional Calculations

DAI Xiao-Hong, YUAN Hong-Kuan, CHEN Hong*

School of physical science and Technolgy, Southwest University, Chongqing 400715, China

Received:2009-07-28 Online:2009-11-30 Published:2009-11-30
Contact: CHEN Hong. E-mail: chenh@swu.cn
Supported by:
重庆自然科学基金(批准号: 2008BB4253)和西南大学发展基金项目(批准号: SWUF2007012)资助.

Abstract

Abstract:

The density functional theory method was taken to study the structural evolution, electronic structures, and magnetic properties of Co_n-xMn_x(n=0—9, x=0—9) clusters. The results show that stabilities of CoMn clusters decrease with the increase of Mn concentration, and Co and Mn atoms tend to mix in structures to form more stable Co—Mn bonds. Cluster size, local structural environment, and Mn doping concentration have less effect on Co and Mn atomic magnetic moments, but magnetic ordering is sensitive to them. In low Mn doping CoMn clusters, clusters usually represent ferromagnetic coupling and about 2μ_B enhancement occurs as one Mn substitutes for one Co atom, whereas, intense antiferromagnetic coupling exists in high Mn doping CoMn

Key words: CoMn cluster; Density functional theory; Geometric evolution; Magnetism

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DAI Xiao-Hong, YUAN Hong-Kuan, CHEN Hong*. Structural, Electronic and Magnetic Properties of Co_n-xMn_x(n=0—9, x=0—9) Clusters for Density Functional Calculations[J]. Chem. J. Chinese Universities, 2009, 30(11(1)): 42.

References

[1]Zitoun D., Respaud M., Fromen M. C., et al.. Phys. Rev. Lett.[J], 2002, 89: 037203—037206
[2]Pokrant S., Becker J. A.. J. Magn. Magn. Mater.[J], 2001, 226—230: 1921—1923
[3]Hihara T., Pokrant S., Becker J. A.. Chem. Phys. Lett.[J], 1998, 294: 357—362
[4]Yin S. Y., Xu X. S., Ramiro M., et al.. Phys. Rev. B[J], 2005, 72: 174410—174412
[5]Yin S. Y., Ramiro M., Xu X. S., et al.. Phys. Rev. Lett.[J], 2007, 98: 113401—113404
[6]Knickelbein M. B.. Phys. Rev. B[J], 2007, 75: 014401—014406
[7]Berlanga Ramírez E. O., Aguilera-Granja F., Montejano-Carrizales J. M.. Phys. Rev. B[J], 2004, 70: 014410—014418
[8]Aguilera Granja F., Vega A.. Phys. Rev. B[J], 2006, 74: 224405—224416
[9]Gruner M. E., Rollmann G., Entel P., et al.. Phys. Rev. Lett.[J], 2008, 100: 087203—087207
[10]Lu Q. L., Zhu L. Z., Ma L., et al.. Chem. Phys. Lett.[J], 2005, 407: 176—179
[11]Kuntov Z., Rossi G., Ferrando R.. Phys. Rev. B[J], 2008, 77: 205431—205438
[12]Ganguly S., et al.. Phys. Rev. B[J], 2008, 78: 014402—014411
[13]Chen H., Yuan H. K., Kuang A. L., et al.. Phys. Rev. B[J], 2008, 77: 184429—184442
[14]Sondón T., Guevara J., Sul A.. Phys. Rev. B[J], 2007, 75: 104426—104435
[15]Guevara J., Llois A. M., et al.. Phys B: Cond. Matt.[J], 2004, 354: 300—302
[16]Shen N. F., Wang J. L., Zhu L.Y.. Chem. Phys. Lett.[J], 2008, 467: 114—119
[17]Kant A., Strauss B.. J. Chem. Phys.[J], 1964, 41: 3806—3808
[18]Datta S., Kabir M., Ganguly S., et al.. Phys. Rev. B[J], 2007, 76: 014429—014439
[19]Kabir M., Mookerjee A.. PRB[J], 2006, 73: 224439—224449
[20]Bier K. D., Haslett T. L., Krikwood A. D., et al.. J. Chem. Phys.[J], 1988, 89: 6—12
[21]Van Zee R. J., Baumann C. A., Weltner W.. J. Chem. Phys.[J], 1981, 74: 6977—6978
[22]Van Zee R. J., Hamrick Y. M., Li S., et al.. Chem. Phys. Lett.[J], 1992, 195: 214—220
[23]Kabir M., Kanhere D. G., Mookerjee A.. Phys. Rev. B[J], 2007, 75: 214433—214442
[24]Knickelbein M. B.. Phys. Rev. B[J], 2004, 70: 014424—014429
[25]Longo R. C., Noya E. G., Gallego L. J.. Phys. Rev. B[J], 2005, 72: 174409—174415
[26]Tatsuki Oda1, Alfredo Pasquarello, Roberto CarPhys. Rev. Lett.[J], 1998, 80: 3622—3625
[27]Knickelbein M. B.. J. Chem. Phys.[J], 2006, 125: 044308—044314
[28]Ludwig G. W., Woodbury H. H., Carlson R. O.. J. Phys.Chem. Solids[J], 1959, 8: 490—492
[29]Friedel J.. Nuovo Cimento Suppl.[J], 1958, 7: 287—311

Structural, Electronic and Magnetic Properties of Co_n-xMn_x(n=0—9, x=0—9) Clusters for Density Functional Calculations

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