First-Principles Study on Stability and Magnetism of MAl_n (M = Ni, Cu) (n = 1 - 9) Clusters

Baoxing Li, Xiaojun Ren, Xiao Zhang, Zhiwei Ma, Jiaojiao Gu, Guobao Li

Department of Physics, Microfluidic Chip Institute, Key Laboratory of Organosilicon Chemistry and Material Technology of Ministry of Education, Hangzhou Normal University, Hangzhou, China.

DOI: 10.4236/wjcmp.2012.24044                

Abstract

We have investigated the structures, stabilities and magnetism of NiAl_n and CuAl_n (n = 1 - 9) clusters systematically by using first-principles density functional theory. Our calculated results indicate that most of the ground state structures for the Al clusters doped with one nickel or copper atom are different from those of the corresponding pure Al clusters. NiAln and CuAl_n (n = 1 - 9) cluster ions have similar geometrical configurations to the corresponding neutral clusters, except for positive NiAl₉ ion. The magnetic moments of NiAl_n (n = odd number) and CuAl_n (n = even number) cluster anions, neutrals and cations are 0, 1 μ_B, and 2 μ_B, respectively. The magnetic moments of NiAl4 and NiAl6 cluster anions, neutrals and cations are associated with 1 μ_B, 2 μ_B, and 3 μ_B, respectively. NiAl₂, Ni_Al8 and CuAl_n (n = odd number) clusters do not have any net magnetic moment. But, NiAl₂ and NiAl₈ cluster ions have the net magnetic moment of 1 μ_B.

Keywords

NiAl Cluster; CuAl Cluster; Stable Structure; Magnetism

Conflicts of Interest

The authors declare no conflicts of interest.

References

[1]	R. L. Fleischer, D. M. Dimidick and H. A. Lipsitt, “Intermetallic Compounds for Strong High-Temperature Materials: Status and Potential,” Annual Review of Materials Science, Vol. 19, 1989, pp. 231-263. Hdoi:10.1146/annurev.ms.19.080189.001311
[2]	A. N. Mansour, A. Dmitrienko and A. V. Soldatov, “Electronic Structure of Ni3Al and NiAl3 Alloys: mX-Ray-Absorption Fine-Structure Analysis,” Physical Review B, Vol. 55, No. 23, 1997, pp. 15531-15536. Hdoi:10.1103/PhysRevB.55.15531
[3]	B. Grushko and T. Ya. Velikanova, “Stable and Meta- stable Quasicrystals in Al-Based Alloy Systems with Transition Metals,” Journal of Alloys and Compounds, Vol. 367, No. 1-2, 2004, pp. 58-63. Hdoi:10.1016/j.jallcom.2003.08.012
[4]	H. S. Park, “Stress-Induced Martensitic Phase Transformation in Intermetallic Nickel Aluminum Nanowires,” Nano Letters, Vol. 6, No. 5, 2006, pp. 958-962.
[5]	S. M. Shpiro, B. X. Yang, G. Shirane, Y. Noda and L. E. Tanner, “Neutron Scattering Study of the Martensitic Transformation in a Ni-Al β-Phase Alloy,” Physical Review Letters, Vol. 62, No. 11, 1989, pp. 1298-1301. Hdoi:10.1103/PhysRevLett.62.1298
[6]	S. Rubini and P. Ballone, “Phonon Localization and Martensitic Transformation in NixAl1-x Alloys,” Physical Review B, Vol. 50, No. 2, 1994, pp. 1297-1300. Hdoi:10.1103/PhysRevB.50.1297
[7]	J. Q. Wen, Z. Y. Jiang, J. Q. Li, L. K. Cao and S. Y. Chu, “Geometrical Structures, Electronic States, and Stability of NinAl Clusters,” International Journal of Quantum Chemistry, Vol. 110, No. 7, pp. 1368-1375.
[8]	M. Wang, X. W. Huang, Z. L. Du and Y. C. Li, “Structural, Electronic, and Magnetic Properties of a Series of Aluminum Clusters Doped with Various Transition Metals,” Chemical Physics Letters, Vol. 480, No. 4-6, 2009, pp. 258-264. Hdoi:10.1016/j.cplett.2009.09.027
[9]	M. D. Deshpande, R. Pandey, M. A. Blanco and A. Khalkar, “Magnetic Properties of ?Ni13?nAln Clusters with n = 0 - 13,” Journal of Nanoparticle Research, Vol. 12, No. 4, 2010, pp. 1129-1136. Hdoi:10.1007/s11051-009-9654-6
[10]	M. S. Bailey, N. T. Wilson, C. Roberts and R. L. Johnston, “Structures, Stabilities and Ordering in Ni-Al Nanoalloy Clusters,” The European Physical Journal D, Vol. 25, No. 1, 2003, pp. 41-55. Hdoi:10.1140/epjd/e2003-00218-2
[11]	A. D. Becke, “Density-Functional Exchange-Energy Approximation with Correct Asymptotic Behavior,” Physical Review A, Vol. 38, No. 6, 1988, pp. 3098-3100. Hdoi:10.1103/PhysRevA.38.3098
[12]	J. P. Perdew, “Density-Functional Approximation for the Correlation Energy of the Inhomogeneous Electron Gas,” Physical Review B, Vol. 33, No. 12, 1986, pp. 8822-8824. Hdoi:10.1103/PhysRevB.33.8822
[13]	ADF, “SCM, Theoretical Chemistry,” Vrije Universiteit, Amsterdam, 2007. http://www.scm.com
[14]	X. J. Ren and B. X. Li, “First-Principles Study on Stability and Magnetism of AlnZn (n = 1 - 9) Clusters,” Physica B, Vol. 405, No. 9, 2010, pp. 2344-2349 Hdoi:10.1016/j.physb.2010.02.045
[15]	P. H. T. Philipsen and E. J. Baerends, “Cohesive Energy of 3d Transition Metals: Density Functional Theory Atomic and Bulk Calculations,” Physical Review B, Vol. 54, No. 8, 1996, pp. 5326-5333. Hdoi:10.1103/PhysRevB.54.5326
[16]	F.-C. Chuang, C. Z. Wang and K. H. Ho, “Structure of Neutral Aluminum Clusters Aln (2 ≤ n ≤ 23): Genetic Algorithm Tight-Binding Calculations,” Physical Review B, Vol. 73, No. 12, 2006, pp. 1-7.