In this study, the structural stabilities of trimetallic 55-atom icosahedral Cu-Au-Pt nanoalloys with six different nanoalloy systems were investigated. Cu-Au-Pt nanoalloy systems were defined with fixed 13 atom and 42 atom while the loading of other two type atoms varies. The most stable structures of Cu13AunPt42-n, Au13CunPt42-n, Pt13AunCu42-n, Cu42AunPt13-n, Au42CunPt13-n and Pt42AunCu13-n nanoalloys were optimized by using Basin-Hopping algorithm. The most stable structures were obtained at the compositions Cu13Au22Pt20 in Cu13AunPt42-n nanoalloys, Au13Cu20Pt22 in Au13CunPt42-n nanoalloys and Pt13Au24Cu18 in Pt13AunCu42-n nanoalloys. For Cu42AunPt13-n, Au42CunPt13-n and Pt42AunCu13-n nanoalloys, the most stable structures were obtained at the compositions Cu42Au5Pt8, Au42Cu5Pt8 and Pt42Au12Cu1, respectively. The chemical ordering effect on optimized structures and segregation tendency of Cu, Au and Pt atoms were described by bond order parameter and order parameter (R), respectively. While segregation, mixing and transition from segregation to mixing were observed in nanoalloys with fixed 13 atom, only segregation was observed in nanoalloys with fixed 42 atom. Au and Pt atoms have a strong tendency to locate on surface and in the core region, respectively with the general tendency of Cu atoms locating closer to Pt atoms than Au atoms.

中文翻译：

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化学排序对三金属 Cu-Au-Pt 纳米合金结构稳定性的影响

在这项研究中，研究了具有六种不同纳米合金系统的三金属 55 原子二十面体 Cu-Au-Pt 纳米合金的结构稳定性。Cu-Au-Pt 纳米合金系统被定义为固定的 13 原子和 42 原子，而其他两种类型的原子负载不同。使用 Basin-Hopping 算法优化了 Cu13AunPt42-n、Au13CunPt42-n、Pt13AunCu42-n、Cu42AunPt13-n、Au42CunPt13-n 和 Pt42AunCu13-n 纳米合金最稳定的结构。在 Cu13AunPt42-n 纳米合金中的 Cu13Au22Pt20、Au13CunPt42-n 纳米合金中的 Au13Cu20Pt22 和 Pt13AunCu42-n 纳米合金中的 Pt13Au24Cu18 中获得了最稳定的结构。对于 Cu42AunPt13-n、Au42CunPt13-n 和 Pt42AunCu13-n 纳米合金，最稳定的结构分别在成分 Cu42Au5Pt8、Au42Cu5Pt8 和 Pt42Au12Cu1 处获得。化学排序对Cu、Au和Pt原子优化结构和偏析趋势的影响分别用键序参数和有序参数(R)来描述。虽然在具有固定 13 个原子的纳米合金中观察到了偏析、混合和从偏析到混合的转变，但在具有固定 42 个原子的纳米合金中仅观察到了偏析。Au和Pt原子分别有很强的定位在表面和核心区域的趋势，Cu原子比Au原子更靠近Pt原子。