title: Paramagnetic and theoretical study of Y₂@C₈₁N: an endohedral azafullerene radical.
abstract: A metallofullerene radical Y2@C81N was synthesized and characterized by ESR spectroscopy and ab initio calculations. It was revealed that the molecule adopts an unique azafullerene C81N cage derived from C82-C(2v)(9), and two yttrium ions are entrapped to form the endohedral structure. The unpaired electron of Y2@C81N radical was calculated to mainly localize on the Y2 dimer, leading to large hyperfine coupling constants of 75.7 and 69.8 G for the two yttrium nuclei.
authors.affiliation: Key Laboratory of Interface Science and Engineering in Advanced Materials, Taiyuan University of Technology, Ministry of Education, Research Center of Advanced Materials Science and Technology, Taiyuan University of Technology, Taiyuan 030024, China. zhangzhuxia@tyut.edu.cn.
authors.forename: Zhuxia
authors.initials: Z
authors.lastname: Zhang
authors.forename: Taishan
authors.initials: T
authors.lastname: Wang
authors.forename: Bingshe
authors.initials: B
authors.lastname: Xu
authors.forename: Chunru
authors.initials: C
authors.lastname: Wang