| Geometric,stable and electronic properties of Aun-2Y2（n=3-8） clusters |
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| 引用本文： | 齐凯天,毛华平,王红艳,盛 勇.Geometric,stable and electronic properties of Aun-2Y2（n=3-8） clusters[J].中国物理 B,2010,19(3):33602-033602. |
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| 作者姓名： | 齐凯天 毛华平 王红艳 盛 勇 |
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| 作者单位： | Material Science and Engineering College, Sichuan University,
Chengdu 610065, China;Department of Chemistry and Environment Engineering, Chongqing Three
Gorges, Chongqing 404000, China;Institute of Atomic and Molecular Physics, Sichuan University,
Chengdu 610065, China;Material Science and Engineering College, Sichuan University,
Chengdu 610065, China |
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| 基金项目： | Project supported by the National
Natural Science Foundation of China (Grant No.~10276028), and the
Education Committee of Chongqing, China (Grant No.~KJ051105). |
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| 摘 要： | Employing first-principles methods,based on the density function theory,and using the LANL2DZ basis sets,the ground-state geometric,the stable and the electronic properties of Aun-2Y2 clusters are investigated in this paper.Meanwhile,the differences in property among pure gold clusters,pure yttrium clusters,gold clusters doped with one yttrium atom,and gold clusters doped with two yttrium atoms are studied.We find that when gold clusters are doped by two yttrium atoms,the odd-even oscillatory behaviours of Aun-1Y and Aun disappear.The properties of Aun-2Y2 clusters are close to those of pure yttrium clusters.
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| 关 键 词： | Aun-2Y2 clusters density function theory geometric property electronic property |
| 收稿时间： | 7/6/2009 12:00:00 AM |
| 修稿时间： | 9/9/2009 12:00:00 AM |
Geometric, stable and electronic properties of Aun-2Y2 (n=3-8) clusters |
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| Qi Kai-Tian,Mao Hua-Ping,Wang Hong-Yan and Sheng Yong.Geometric, stable and electronic properties of Aun-2Y2 (n=3-8) clusters[J].Chinese Physics B,2010,19(3):33602-033602. |
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| Authors: | Qi Kai-Tian Mao Hua-Ping Wang Hong-Yan and Sheng Yong |
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| Institution: | Department of Chemistry and Environment Engineering, Chongqing Three
Gorges, Chongqing 404000, China; Institute of Atomic and Molecular Physics, Sichuan University,
Chengdu 610065, China; Material Science and Engineering College, Sichuan University,
Chengdu 610065, China |
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| Abstract: | Employing first-principles methods, based on the density function theory, and using the LANL2DZ basis sets, the ground-state geometric, the stable and the electronic properties of Aun-2Y2 clusters are investigated in this paper. Meanwhile, the differences in property among pure gold clusters, pure yttrium
clusters, gold clusters doped with one yttrium atom, and gold clusters doped with two yttrium atoms are studied. We find that when gold clusters are doped by two yttrium atoms, the odd--even
oscillatory behaviours of Aun-1Y and Aun disappear.
The properties of Aun-2Y2 clusters are close to those of
pure yttrium clusters. |
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| Keywords: | Aun-2Y2 clusters density function theory geometric property electronic property |
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