First-Principles Study on Stability and Magnetism of NimAln (m=1–3, n=1–9) Clusters
The investigation on the structures, stabilities, and magnetism of NimAln (m=1–3, n=1–9) clusters has been made by using first principles. We found some new ground-state structures which had not been found before. These mixed species prefer to adopt three-dimensional (3D) structures starting from f...
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| Language: | English |
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Wiley
2013-01-01
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| Series: | The Scientific World Journal |
| Online Access: | http://dx.doi.org/10.1155/2013/468327 |
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| author | Xiao Zhang Bao-Xing Li Zhi-wei Ma Jiao-jiao Gu |
| author_facet | Xiao Zhang Bao-Xing Li Zhi-wei Ma Jiao-jiao Gu |
| author_sort | Xiao Zhang |
| collection | DOAJ |
| description | The investigation on the structures, stabilities, and magnetism of NimAln (m=1–3, n=1–9) clusters has been made by using first principles. We found some new ground-state structures which had not been found before. These mixed species prefer to adopt three-dimensional (3D) structures starting from four atoms. All the ground-state structures for the Ni-Al clusters are different from those of the corresponding pure Al clusters with the same number of atoms except for three atoms. The Mulliken population analysis shows that some charges transfer from the Al atoms to the Ni atoms. NiAln (n = odd number) cations, Ni2Al6 neutral, Ni2Al1 and Ni3Al cations and anions, and Ni3Al5 anion have the magnetic moments of 2 μB. The magnetic moments of NiAl4 and NiAl6 cluster neutrals and cations are 2 μB and 3 μB, respectively. All the other cluster neutrals and ions do not have any nontrivial magnetic moments. The 3d electrons in Ni atoms are mainly responsible for the magnetism of the mixed Ni-Al clusters. |
| format | Article |
| id | doaj-art-2349bd4624144194bfa4b1bd25d0dffa |
| institution | Kabale University |
| issn | 1537-744X |
| language | English |
| publishDate | 2013-01-01 |
| publisher | Wiley |
| record_format | Article |
| series | The Scientific World Journal |
| spelling | doaj-art-2349bd4624144194bfa4b1bd25d0dffa2025-02-03T05:49:45ZengWileyThe Scientific World Journal1537-744X2013-01-01201310.1155/2013/468327468327First-Principles Study on Stability and Magnetism of NimAln (m=1–3, n=1–9) ClustersXiao Zhang0Bao-Xing Li1Zhi-wei Ma2Jiao-jiao Gu3Department of Physics, Hangzhou Normal University, Hangzhou, Zhejiang 310036, ChinaDepartment of Physics, Hangzhou Normal University, Hangzhou, Zhejiang 310036, ChinaDepartment of Physics, Hangzhou Normal University, Hangzhou, Zhejiang 310036, ChinaDepartment of Physics, Hangzhou Normal University, Hangzhou, Zhejiang 310036, ChinaThe investigation on the structures, stabilities, and magnetism of NimAln (m=1–3, n=1–9) clusters has been made by using first principles. We found some new ground-state structures which had not been found before. These mixed species prefer to adopt three-dimensional (3D) structures starting from four atoms. All the ground-state structures for the Ni-Al clusters are different from those of the corresponding pure Al clusters with the same number of atoms except for three atoms. The Mulliken population analysis shows that some charges transfer from the Al atoms to the Ni atoms. NiAln (n = odd number) cations, Ni2Al6 neutral, Ni2Al1 and Ni3Al cations and anions, and Ni3Al5 anion have the magnetic moments of 2 μB. The magnetic moments of NiAl4 and NiAl6 cluster neutrals and cations are 2 μB and 3 μB, respectively. All the other cluster neutrals and ions do not have any nontrivial magnetic moments. The 3d electrons in Ni atoms are mainly responsible for the magnetism of the mixed Ni-Al clusters.http://dx.doi.org/10.1155/2013/468327 |
| spellingShingle | Xiao Zhang Bao-Xing Li Zhi-wei Ma Jiao-jiao Gu First-Principles Study on Stability and Magnetism of NimAln (m=1–3, n=1–9) Clusters The Scientific World Journal |
| title | First-Principles Study on Stability and Magnetism of NimAln (m=1–3, n=1–9) Clusters |
| title_full | First-Principles Study on Stability and Magnetism of NimAln (m=1–3, n=1–9) Clusters |
| title_fullStr | First-Principles Study on Stability and Magnetism of NimAln (m=1–3, n=1–9) Clusters |
| title_full_unstemmed | First-Principles Study on Stability and Magnetism of NimAln (m=1–3, n=1–9) Clusters |
| title_short | First-Principles Study on Stability and Magnetism of NimAln (m=1–3, n=1–9) Clusters |
| title_sort | first principles study on stability and magnetism of nimaln m 1 3 n 1 9 clusters |
| url | http://dx.doi.org/10.1155/2013/468327 |
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