| 引用本文： |
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宁华,范萍,蔡超群,郭进.Nbn(n=2-15)小团簇的第一性原理研究[J].广西科学,2015,22(4):395-399. [点击复制]
- NING Hua,FAN Ping,CAI Chao-qun,GUO Jin.First Principle Study of Nbn (n=2-15)Clusters[J].Guangxi Sciences,2015,22(4):395-399. [点击复制]
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| 摘要: |
| [目的]研究纳米尺寸Nbn小团簇的结构演变过程,为进一步讨论Nbn小团簇的催化氧化性质提供参考。[方法]采用基于密度泛函理论(包括PW91和BLYP函数)的第一性原理计算方法对Nbn(n=2-15)小团簇的几何结构进行优化计算。[结果]随着原子数n的增加,Nbn(n=2-15)小团簇的结构及其特性具有明显的变化,平均每原子结合能(Binding Energy)随着原子数的增加呈递减趋势。[结论]Nbn(n=2-15)小团簇随尺寸变化具有明显的奇偶震荡性,n为偶数时比n为奇数时的结构稳定,其中Nb4、Nb6、Nb8、Nb10、Nb12小团簇结构较为稳定。 |
| 关键词: 第一性原理 密度泛函理论 团簇 铌 几何结构 |
| DOI： |
| 投稿时间：2015-05-06修订日期：2015-06-18 |
| 基金项目:广西大学科研基金项目(XBZ130016)和广西大学广西有色金属及特色材料加工重点实验项目(GXKFJ12-012)资助。 |
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| First Principle Study of Nbn (n=2-15)Clusters |
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NING Hua1,2, FAN Ping1, CAI Chao-qun1, GUO Jin1,2
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| (1.Guangxi Colleges and Universities Key Laboratory of Novel Energy Materials and Related Technology, College of Physical Science and Engineering, Guangxi University, Nanning, Guangxi, 530004, China;2.Guangxi Key Laboratory for Non-ferrous Metal and Featured Materials, Guangxi University, Nanning, Guangxi, 530004, China) |
| Abstract: |
| [Objective] The structural properties of Nbn(n=2-15) clusters are analyzed and discussed, which provides a reference for the catalytic oxidation of Nb clusters.[Methods] The first principle method based on density functional theory (including the PW91 and BLYP functions) is used to calculate the optimum structures of Nbn(n=2-15) clusters.[Results] With increasing the number n, Nbn(n=2-15) clusters obviously change in their structures and properties, and the average binding energy per atom increases as the number of atoms decreases.[Conclusion] An odd-even oscillation of Nbn(n=2-15) clusters energy has been observed.Furthermore, the Nbn clusters with even numbers are more stable than that with odd number structures.Among them, the Nb4, Nb6, Nb8, Nb10, Nb12 clusters are more stable. |
| Key words: first principle density functional theory clusters Nb structure |
