Ab Initio Study of Structure and Magnetism of Late Transition Metal Oxide TMnOm Clusters (TM = Fe, Co, Ni, n=1, 2, m=1-6)

作者：Wang Yanbiao; Chen Qian; Wang Jinlan^*

来源：Journal of Nanoscience and Nanotechnology, 2012, 12(8): 6488-6493.

DOI：10.1166/jnn.2012.5442

• Ab Initio
• Transition Metal Oxide Cluster
• Structure
• Magnetic Oscillation

We systematically investigate the structural and magnetic properties of late transition metal oxide clusters, TMnOm (TM = Fe, Co, Ni; n = 1, 2; m = 1-6) by using ab initio density functional theory approach. FenOm clusters prefer to adopt three dimensional configurations, while ConOm and NinOm clusters are apt to form planar structures. The O atoms are all atomic bonding to Fe atoms in the FenOm clusters, and are partly molecularly adsorbed to Co(Ni) in ConOm( NinOm) clusters, such as Co2O6-5 (NiO3, and Ni2O4-6). The average binding energies per atom of TMnOm show a monotonous increase trend with the increase of O atoms for both n = 1 and 2 for TM = Fe, Co and Ni, and reach the peak at m = 4 for TM2Om and decrease a little bit afterwards. The odd-even magnetic oscillation is major trait with the peaks at odd and bottoms at even sizes for Fe2Om and Ni2Om (m = 2-6), respectively and large magnetic moments are found in Co2O3 and Co2O6.

• 出版日期2012-8
• 单位东南大学