第一原理对Aln040234.gif (202 bytes)(n+m=5)团簇结构和稳定性研究 |
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引用本文: | 郭玲,武海顺,金志浩.第一原理对Aln040234.gif (202 bytes)(n+m=5)团簇结构和稳定性研究[J].原子与分子物理学报,2004,21(2):335-342. |
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作者姓名: | 郭玲 武海顺 金志浩 |
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作者单位: | 西安交通大学材料科学与工程学院,西安,710049;山西师范大学化学与材料学院,临汾,041004;山西师范大学化学与材料学院,临汾,041004;西安交通大学材料科学与工程学院,西安,710049 |
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基金项目: | 国家自然科学基金(批准号:20341005)资助课题. |
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摘 要: | 用第一原理中的B3LYP和MP2方法,在6-311G水平上对AlnP- m(n+m=5)的各种可能构型进行几何构型优化,预测各团簇的稳定结构,从中得出各个团簇稳定构型之间的基本关系,当n>m时,团簇的稳定构型与Al-n相似, 而当n< m时,团簇的稳定构型与P-m相似.并用B3LYP/6-311G方法计算了AlnP -m的垂直电子离能(VDE)和绝热电子离解能(ADE),同实验数据符合的较好.
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关 键 词: | 铝磷二元团簇 几何构型 电子离解能 |
文章编号: | 1000-0364(2004)02-0335-09 |
收稿时间: | 2003/9/10 |
修稿时间: | 2003年9月10日 |
First principles investigation of geometry and stability of aluminum-phosphorous binary clusters AlnP-m(n+m=5) |
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Abstract: | The possible geometrical structures and relative stability of aluminum-phosphorous clusters AlnPm-(n+m=5) are explored by means of B3LYP and MP2 methods at 6-311G~ level. The effects of polarization functions and electron correlation are included in these calculations. As a result, the stability regularity of the Al_nP~-_m clusters is obtained, that is, when n>m, the most stable structure of the clusters is similar to Al~-_n, otherwise, it is similar to P~-_m. And the adiabatic and vertical electron detachment energies (ADE, VDE) of Al_nP~-_m have been computed using B3LYP method. The present results are in good agreement with experimental data. |
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Keywords: | Aluminum-phosphorous binary clusters Geometry Electron detachment energy |
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