The structure of Co-doped Pd_n ($n=1-12$) clusters is investigated using density functional theory (DFT) global optimization based on simulated annealing. The earlier putative global minimum of Pd₁₂Co is now confirmed to be an icosahedron (I_h) with the Co atom in the center site, while unexpectedly cage structures are found for Pd_9-11Co clusters, which are different than the icosahedral fragments. The results show, that doping with a Co atom increases the stability of Pd_n clusters and enhances their magnetic moment in the range of 1-3 ${\mu }_B$. Ferromagnetic (FM) ordering between the Co atom and the Pd_n host are energetically favored.

中文翻译：

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Co掺杂Pd _n（$ñ=\mathrm{1个}--12$）丛集：第一性原理计算

共掺杂Pd _n（$ñ=\mathrm{1个}--12$）集群是使用基于模拟退火的密度泛函理论（DFT）全局优化进行研究的。现在已确认较早的推定的Pd ₁₂ Co的整体最小值是中心位置Co原子的二十面体（I _h），而Pd _9-11 Co团簇却意外地发现了与二十面体碎片不同的笼型结构。结果表明，掺杂Co原子可提高Pd _n团簇的稳定性并增强其磁矩，范围为1-3${\mu }_{乙}$。大力支持Co原子与Pd _n主体之间的铁磁（FM）有序。