Au-Pd与Au-Pt合金团簇稳定结构对比  

Comparison of stable structures between Au-Pd and Au-Pt clusters

作　　者：吴夏 唐赛 汪光彧 徐义庆 WU Xia;TANG Sai;WANG Guang-Yu;XU Yi-Qing(AnHui Province Key Laboratory of Optoelectronic and Magnetism Functional Materials,Key Laboratory of Functional Coordination Compounds of Anhui Higher Education Institutes,School of Chemistry and Chemical Engineering,Anqing Normal University,Anqing 246011,China)

机构地区：[1]安庆师范大学化学化工学院光电磁功能配合物和纳米配合物安徽省重点实验室光电磁功能材料安徽省重点实验室,安庆246011

出　　处：《原子与分子物理学报》2021年第4期68-72,共5页Journal of Atomic and Molecular Physics

基　　金：安徽高校自然科学研究项目重点项目(KJ2017A349)。

摘　　要：由贵金属元素组成的合金团簇在光、电、磁和催化等领域吸引了广泛的研究兴趣.本文基于多体Gupta势函数采用内核构建的自适应免疫优化算法优化了Au-Pd和Au-Pt团簇最稳定结构.研究结果显示98原子Au-Pd与Au-Pt团簇均包含面心立方结构、十面体、二十面体和Leary四面体结构,但是两者的构型分布上存在着差异.键数变化分析结果显示Au原子分布趋势接近.此外,147原子Au-Pd和Au-Pt团簇均为完整二十面体结构.序列参数分析显示均形成核层结构.The alloy clusters composed of noble metal elements have attracted wide range of research interests in the fields of optics, electricity, magnetism and catalysis. In this paper, the most stable structures of Au-Pd and Au-Pt clusters are optimized based on the many-body Gupta potential function and the adaptive immune optimization algorithm constructed by the inner cores. The results showed that 98-atom Au-Pd and Au-Pt clusters can be categorize into structures of face centered cubic structure, decahedron, icosahedron and Leary tetrahedron. In addition, 147-atom Au-Pd and Au-Pt clusters form complete icosahedral structures. The analysis of the order parameter showed that core-shell structures are formed.

关 键 词：合金团簇 结构优化 势函数 核层分布 

分 类 号：O414.2[理学—理论物理] O641[理学—物理]