Deng Xiao-Jiao, Kong Xiang-Yu, Xu Xi-Ling, Xu Hong-Guang, Zheng Wei-Jun
State Key Laboratory of Molecular Reaction Dynamics, Institute of Chemistry, Chinese Academy of Sciences, Beijing 100190 (P.R. China).
Chemphyschem. 2014 Dec 15;15(18):3987-93. doi: 10.1002/cphc.201402615. Epub 2014 Oct 7.
A series of cobalt-doped germanium clusters, CoGe(n)(-/0) (n=2-11), are investigated by using anion photoelectron spectroscopy combined with density functional theory calculations. For both anionic and neutral CoGe(n) (n=2-11) clusters, the critical size of the transition from exo- to endohedral structures is n=9. Natural population analysis shows that there is electron transfer from the Ge(n) framework to the Co atom at n=7-11 for both anionic and neutral CoGe(n) clusters. The magnetic moments of the anionic and neutral CoGe(n) clusters decrease to the lowest values at n=10 and 11. The transfer of electrons from the Gen framework to the Co atom and the minimization of the magnetic moments are related to the evolution of CoGe(n) structures from exo- to endohedral.
通过结合阴离子光电子能谱和密度泛函理论计算，研究了一系列钴掺杂锗簇合物CoGe(n)(-/0)（n = 2 - 11）。对于阴离子和中性的CoGe(n)（n = 2 - 11）簇合物，从外笼型结构向内笼型结构转变的临界尺寸为n = 9。自然布居分析表明，对于阴离子和中性的CoGe(n)簇合物，在n = 7 - 11时存在从Ge(n)骨架到Co原子的电子转移。阴离子和中性CoGe(n)簇合物的磁矩在n = 10和11时降至最低值。从Gen骨架到Co原子的电子转移以及磁矩的最小化与CoGe(n)结构从外笼型到内笼型的演化有关。
