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First-Principles Study on Stability and Magnetism of MAl<sub>n</sub> (M = Ni, Cu) (n = 1 - 9) Clusters
Department of Physics, Microfluidic Chip Institute, Key Laboratory of Organosilicon Chemistry and Material Technology of Ministry of Education, Hangzhou Normal University, Hangzhou, China
Department of Physics, Microfluidic Chip Institute, Key Laboratory of Organosilicon Chemistry and Material Technology of Ministry of Education, Hangzhou Normal University, Hangzhou, China
Department of Physics, Microfluidic Chip Institute, Key Laboratory of Organosilicon Chemistry and Material Technology of Ministry of Education, Hangzhou Normal University, Hangzhou, China
Department of Physics, Microfluidic Chip Institute, Key Laboratory of Organosilicon Chemistry and Material Technology of Ministry of Education, Hangzhou Normal University, Hangzhou, China
Department of Physics, Microfluidic Chip Institute, Key Laboratory of Organosilicon Chemistry and Material Technology of Ministry of Education, Hangzhou Normal University, Hangzhou, China
Department of Physics, Microfluidic Chip Institute, Key Laboratory of Organosilicon Chemistry and Material Technology of Ministry of Education, Hangzhou Normal University, Hangzhou, China
- 1 Department of Physics, Microfluidic Chip Institute, Key Laboratory of Organosilicon Chemistry and Material Technology of Ministry of Education, Hangzhou Normal University, Hangzhou, China
- 2 Department of Physics, Microfluidic Chip Institute, Key Laboratory of Organosilicon Chemistry and Material Technology of Ministry of Education, Hangzhou Normal University, Hangzhou, China
- 3 Department of Physics, Microfluidic Chip Institute, Key Laboratory of Organosilicon Chemistry and Material Technology of Ministry of Education, Hangzhou Normal University, Hangzhou, China
- 4 Department of Physics, Microfluidic Chip Institute, Key Laboratory of Organosilicon Chemistry and Material Technology of Ministry of Education, Hangzhou Normal University, Hangzhou, China
- 5 Department of Physics, Microfluidic Chip Institute, Key Laboratory of Organosilicon Chemistry and Material Technology of Ministry of Education, Hangzhou Normal University, Hangzhou, China
- 6 Department of Physics, Microfluidic Chip Institute, Key Laboratory of Organosilicon Chemistry and Material Technology of Ministry of Education, Hangzhou Normal University, Hangzhou, China
World Journal of Condensed Matter Physics·Volume 02 (2012)·Pages 267–273·Published 15 November 2012·DOI10.4236/wjcmp.2012.24044
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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 NiAl 9 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. NiAl 2 , Ni Al8 and CuAl n (n = odd number) clusters do not have any net magnetic moment. But, NiAl 2 and NiAl 8 cluster ions have the net magnetic moment of 1 μ B .
KeywordsNiAl ClusterCuAl ClusterStable StructureMagnetism
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