| 三元Ag-Pd-Pt团簇结构优化 |
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| 引用本文： | 吴夏,吴根华,陈友存.三元Ag-Pd-Pt团簇结构优化[J].计算机与应用化学,2012,29(2):137-141. |
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| 作者姓名： | 吴夏 吴根华 陈友存 |
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| 作者单位： | 安庆师范学院化学化工学院,安徽,安庆,246011;光、电、磁功能配合物和纳米配合物安徽省重点实验室,安徽,安庆,246011 |
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| 基金项目： | 国家自然科学基金资助项目 |
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| 摘 要： | 改进了用于模拟二元金属团簇稳定结构的自适应免疫优化算法（称为Tri-AIOA）,并将其应用于三元金属Ag-Pd-Pt团簇的结构优化。对原子数为19的Ag-Pd-Pt团簇的优化结果表明,Tri-AIOA具有较强的优化能力和效率。该方法也被用于模拟原子数为55的AgnPd43Pt12（n=1-42）团簇稳定结构,优化结果被分为27个Mackay二十面体结构、4个五折叠饼状结构、以及11个由3个双二十面体面面相连构成的环状结构。优化结果为Ag-Pd-Pt团簇的性质研究提供了理论依据。
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| 关 键 词： | 全局优化 三元金属团簇 Gupta势函数 免疫优化算法 序列参数 |
Structural optimization of trimetallic Ag-Pd-Pt clusters |
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| Wu Xia
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Wu Genhua
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Chen Youcun.Structural optimization of trimetallic Ag-Pd-Pt clusters[J].Computers and Applied Chemistry,2012,29(2):137-141. |
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| Authors: | Wu Xia Wu Genhua Chen Youcun |
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| Affiliation: | 1,2) (1.School of Chemistry and Chemical Engineering,Anqing Normal University,Anqing,246011,Anhui,China) (2.Anhui Provincial Laboratory of Optoelectronic and Magnetism Functional Materials,Anqing,246011,Anhui,China) |
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| Abstract: | Adaptive immune optimization algorithm is improved for global optimization of Ag-Pd-Pt trimetallic clusters.By the structural optimization of 19-atom Ag-Pd-Pt clusters,the results show that the proposed method is a more efficient approach for global optimization of trimetallic clusters.For the optimized structures of AgnPd43-nPt12（n = 1-42）,the clusters can be categorized into 27 Mackay icosahedral structures,4 five-fold pancake structure,and 11 ring-like structures linked by three face-sharing double-icosahedra. |
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| Keywords: | global optimization trimetallic clusters Gupta potential immune optimization order parameter |
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