当前位置: X-MOL 学术Chem. Phys. Lett. › 论文详情
Our official English website, www.x-mol.net, welcomes your feedback! (Note: you will need to create a separate account there.)
Structural characterization of Co-doped Pdn (n=1-12 ) clusters: First-principles calculations
Chemical Physics Letters ( IF 2.8 ) Pub Date : 2018-11-16 , DOI: 10.1016/j.cplett.2018.11.012
P.L. Rodríguez-Kessler , P. Navarro-Santos , A.R. Rodríguez-Domínguez

The structure of Co-doped Pdn (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 (Ih) with the Co atom in the center site, while unexpectedly cage structures are found for Pd9-11Co clusters, which are different than the icosahedral fragments. The results show, that doping with a Co atom increases the stability of Pdn clusters and enhances their magnetic moment in the range of 1-3 μB. Ferromagnetic (FM) ordering between the Co atom and the Pdn host are energetically favored.



中文翻译:

Co掺杂Pd nñ=1个--12)丛集:第一性原理计算

共掺杂Pd nñ=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1-3μ。大力支持Co原子与Pd n主体之间的铁磁(FM)有序。

更新日期:2018-11-16
down
wechat
bug