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Electronic and magnetic properties of transition metals doped B80 fullerene
Li Ma 1 * #,Jianguang Wang 2,yanhua Liang 3,Guanghou Wang 4
1.Department of Physics, Northwest University, Xi'an 710069, China
2.National Key Laboratory of Photoelectric Technology and Functional Materials (Culture Base) in Shaanxi Province, National Photoelectric Technology and Functional Materials & Application of Science and Technology International Cooperation Base, Institute of Photonics & Photon-Technology, Northwest University, Xi’an, 710069, China
3.Department of Physics, Northwest University, Xi\'an 710069, China
4.National Laboratory of Solid State Microstructures and Department of Physics, Nanjing University, Nanjing 210093, China
*Correspondence author
#Submitted by
Subject:
Funding: This work was supported by the National Natural Science Foundation of China (No.No. 11204240), the Research Fund for the Doctoral Program of Higher Education of China)
Opened online:30 April 2014
Accepted by: none
Citation: Li Ma,Jianguang Wang,yanhua Liang.Electronic and magnetic properties of transition metals doped B80 fullerene[OL]. [30 April 2014] http://en.paper.edu.cn/en_releasepaper/content/4594562
 
 
Spin-polarized density-functional theory calculations have been carried out to investigate 3d, Pd and Pt transition metal (TM) atoms exohedrally and endohedrally doped B80 fullerene. We find that the most preferred doping site of the TM atom gradually moves from the outer surface (TM=Sc), to the inner surface (TM=Ti and V) and the center (TM=Cr, Mn, Fe and Zn), then to the outer surface (TM=Co, Ni, Cu, Pd and Pt) again with the TM atom varying from Sc to Pt. The magnetic moments of doped V, Cr, Mn, Fe, Co and Ni atoms are reduced from their free-atom values and other TM atoms are completely quenched. Charge transfer and hybridization between 4s and 3d states of TM and 2s and 2p states of B were observed. The energy gaps of TM@B80 are usually smaller than that of the pure B80. Endohedrally doped B80 fullerene with two Mn and two Fe atoms were also considered, respectively. It is found that the antiferromagnetic (AFM) state is more energetically favorable than the ferromagnetic (FM) state for Mn2- and Fe2@B80.
Keywords:transition metal; B80 fullerene; DFT; doped; electronic and magnetic properties
 
 
 

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