| Yn(n=2-8)小团簇的结构与稳定性研究 |
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| 引用本文： | 毛华平,杨兰蓉,朱正和. Yn(n=2-8)小团簇的结构与稳定性研究[J]. 四川师范大学学报(自然科学版), 2006, 29(2): 228-231 |
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| 作者姓名： | 毛华平 杨兰蓉 朱正和 |
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| 作者单位： | 重庆三峡学院,科技处,重庆,万州,404000;四川大学,原子分子物理所,四川,成都,610065;重庆三峡学院,科技处,重庆,万州,404000;四川大学,原子分子物理所,四川,成都,610065 |
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| 摘 要： | 采用密度泛函DFT中的B3LYP方法,选择LANL2DZ基组,优化并得到了Yn（n=2-8）小团簇的基态平衡结构,计算出了团簇的原子化能.结果表明,钇原子之间形成团簇最稳定的结构是倾向于平均配位数最大,十分类似于惰性元素的“软球模型”;团簇的平均原子化能随团簇的增大而增加.
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| 关 键 词： | 钇团簇 密度泛函 结构与稳定性 基态 |
| 文章编号： | 1001-8395（2006）02-0228-04 |
| 收稿时间： | 2005-03-14 |
| 修稿时间： | 2005-03-14 |
Density Functional Study of Structure and Stability of Small Yttrium Metal Clusters |
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| MAO Hua-ping,YANG Lan-rong,ZHU Zheng-he. Density Functional Study of Structure and Stability of Small Yttrium Metal Clusters[J]. Journal of Sichuan Normal University(Natural Science), 2006, 29(2): 228-231 |
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| Authors: | MAO Hua-ping YANG Lan-rong ZHU Zheng-he |
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| Affiliation: | 1. Department of science attd technology, Chongqing Three-gorge College, Wanzhou 404000, Chongqing; 2. Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, Sichuan |
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| Abstract: | The ground state equilibrium geometrical structures of small Y_n(n=2-8) clusters are optimized by mean of density functional theory,and the atomization energies are calculated.The results show that the most stable structures of clusters tend to maximize the average coordination number of Y atoms.The stability structure of Y_n is similar to the "soft ball model" of the noble gas.It is shown that the average atomization energy increases with the increase of the cluster size. |
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| Keywords: | Yttrium cluster Density functional theory Structure and stability Ground state |
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