基于内核构建的Cu-Au-Pd团簇稳定结构优化
发布时间：2018-11-06 15:42
【摘要】：具有特殊催化、磁性和化学活性的三元合金团簇已成为基础科学研究的热点问题.确定其稳定结构是研究团簇性质的重要前提.针对大尺寸Cu-Au-Pd团簇结构优化,提出了内核构建的方法改进了自适应免疫优化算法的效率(称为AIOA-IC算法).采用基于紧束缚势二阶矩近似的多体Gupta势函数来描述三元合金团簇原子间相互作用.为测试算法效率优化了原子数为60的Ag-Pd-Pt团簇稳定结构.结果显示新得到的结构比文献报道的团簇结构势能量值更低,由此可知AIOA-IC算法具有更强的势能面搜索能力.运用该算法研究了38及55原子Cu-Au-Pd团簇的稳定结构.所研究的38原子Cu-Au-Pd团簇包含了五折叠、六折叠和截角八面体结构,并且原子成分比例影响了团簇的结构类型.而55原子Cu-Au-Pd团簇均为完整二十面体结构,序列参数显示Cu,Au和Pd原子分层现象明显.对于147原子Cu_(12)Au_(93)Pd_(42)团簇完整二十面体结构,中心原子为Au,内层和次外层分别被12个Cu原子和42个Pd原子占据,最外层则被92个Au原子占满.通过原子半径及表面能分析了Cu,Pd和Au原子分别倾向于分布在内层、次外层和最外层的规律.
[Abstract]:Ternary alloy clusters with special catalytic, magnetic and chemical activity have become a hot topic in basic science. The determination of its stable structure is an important prerequisite for studying the properties of clusters. For the large size Cu-Au-Pd cluster structure optimization, a kernel construction method is proposed to improve the efficiency of the adaptive immune optimization algorithm (AIOA-IC algorithm). The multibody Gupta potential function based on the second moment approximation of the tight-binding potential is used to describe the interaction between the atoms of ternary alloy clusters. In order to test the efficiency of the algorithm, the stable structure of Ag-Pd-Pt clusters with atomic number of 60 is optimized. The results show that the potential energy of the new structure is lower than that of the cluster structure reported in the literature. Therefore, the AIOA-IC algorithm has a stronger potential energy surface search ability. The stable structures of 38 and 55 atomic Cu-Au-Pd clusters are studied by using this algorithm. The 38 atomic Cu-Au-Pd clusters are composed of five folded, six folded and truncated octahedron structures, and the atomic composition ratio affects the structure types of the clusters. The Cu-Au-Pd clusters of 55 atoms all have complete icosahedron structure, and the sequence parameters show that the Cu,Au and Pd atoms are stratified obviously. For the 147-atom Cu_ (12) Au_ (93) Pd_ (42) cluster with complete icosahedron, the inner layer and the second outer layer of Au, are occupied by 12 Cu atoms and 42 Pd atoms, respectively, and the outermost layer is occupied by 92 Au atoms. By means of atomic radius and surface energy, the distribution of Cu,Pd and Au atoms in the inner layer, the second outer layer and the outermost layer are analyzed respectively.
【作者单位】： 安庆师范大学化学化工学院;安庆师范大学光电磁功能材料安徽省重点实验室;
【基金】：安徽高校自然科学研究项目重点项目(批准号:KJ2017A349)资助的课题~~
【分类号】：O469
，
本文编号：2314710
[Abstract]:Ternary alloy clusters with special catalytic, magnetic and chemical activity have become a hot topic in basic science. The determination of its stable structure is an important prerequisite for studying the properties of clusters. For the large size Cu-Au-Pd cluster structure optimization, a kernel construction method is proposed to improve the efficiency of the adaptive immune optimization algorithm (AIOA-IC algorithm). The multibody Gupta potential function based on the second moment approximation of the tight-binding potential is used to describe the interaction between the atoms of ternary alloy clusters. In order to test the efficiency of the algorithm, the stable structure of Ag-Pd-Pt clusters with atomic number of 60 is optimized. The results show that the potential energy of the new structure is lower than that of the cluster structure reported in the literature. Therefore, the AIOA-IC algorithm has a stronger potential energy surface search ability. The stable structures of 38 and 55 atomic Cu-Au-Pd clusters are studied by using this algorithm. The 38 atomic Cu-Au-Pd clusters are composed of five folded, six folded and truncated octahedron structures, and the atomic composition ratio affects the structure types of the clusters. The Cu-Au-Pd clusters of 55 atoms all have complete icosahedron structure, and the sequence parameters show that the Cu,Au and Pd atoms are stratified obviously. For the 147-atom Cu_ (12) Au_ (93) Pd_ (42) cluster with complete icosahedron, the inner layer and the second outer layer of Au, are occupied by 12 Cu atoms and 42 Pd atoms, respectively, and the outermost layer is occupied by 92 Au atoms. By means of atomic radius and surface energy, the distribution of Cu,Pd and Au atoms in the inner layer, the second outer layer and the outermost layer are analyzed respectively.
【作者单位】： 安庆师范大学化学化工学院;安庆师范大学光电磁功能材料安徽省重点实验室;
【基金】：安徽高校自然科学研究项目重点项目(批准号:KJ2017A349)资助的课题~~
【分类号】：O469
，
本文编号：2314710
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