Structural and Magnetic Properties of CoGen− (n=2–11) Clusters: Photoelectron Spectroscopy and Density Functional Calculations

• DOI: 10.1002/cphc.201402615
• Publication Date: 2014-10-07T19:50:30Z
• Authors: Xiao‐Jiao Deng; Xiang‐Yu Kong; Xi‐Ling Xu; Hong‐Guang Xu; Wei‐Jun Zheng
• Keywords: 01 natural sciences; 0104 chemical sciences

AbstractA series of cobalt‐doped germanium clusters, CoGen−/0 (n=2–11), are investigated by using anion photoelectron spectroscopy combined with density functional theory calculations. For both anionic and neutral CoGen (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 Gen framework to the Co atom at n=7–11 for both anionic and neutral CoGen clusters. The magnetic moments of the anionic and neutral CoGen 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 CoGen structures from exo‐ to endohedral.