| Au_nAl_m(m+n=5)团簇的结构和稳定性研究 |
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| 引用本文： | 刘凤丽,欧学东,胡彬.Au_nAl_m(m+n=5)团簇的结构和稳定性研究[J].黑龙江大学自然科学学报,2009,26(1). |
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| 作者姓名： | 刘凤丽 欧学东 胡彬 |
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| 作者单位： | 黑龙江大学物理科学与技术学院,哈尔滨,150080 |
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| 基金项目： | 黑龙江省教育厅资助项目，黑龙江大学学生学术科技创新项目 |
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| 摘 要： | 采用密度泛函理论(DFT)的杂化密度函数B3LYP/LANL2DZ方法,对Aun Alm(m+n=5)二元团簇可能的几何结构进行了优化,预测了Aun Alm(m+n=5)团簇的可能基态构型,同时计算了基态结构的结合能、垂直电离势、垂直电子亲和势和能隙.结果表明Au2 Al3体系的结合能最大,结构最稳定.
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| 关 键 词： | Aun Alm(m n=5)团簇 密度泛函理论 结合能 垂直电离势 垂直电子亲和势 |
Structures and stabilities of Au_nAl_m(m+n=5) clusters |
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| LIU Feng-li,AO Xue-dong,HU Bin.Structures and stabilities of Au_nAl_m(m+n=5) clusters[J].Journal of Natural Science of Heilongjiang University,2009,26(1). |
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| Authors: | LIU Feng-li AO Xue-dong HU Bin |
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| Institution: | College of Physical Science and Technology;Heilongjiang University;Harbin 150080;China |
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| Abstract: | The possible geometrical structures of AunAlm(m+n=5) clusters are optimized by mean of the density-functional theory(DFT).The ground state equilibrium geometries and the binding energies of AunAlm(m+n=5) clusters have been calculated.It is shown that the binding energy of Au2Al3 is very large,which means that it is more stable.Meanwhile,the HOMO-LUMO gaps,the vertical ionizations and vertical electron affinities are investigated. |
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