title: Stabilization of Giant Fullerenes C2(41)-C90, D3(85)-C92, C1(132)-C94, C2(157)-C96, and C1(175)-C98by Encapsulation of a Large La2C2Cluster: The Importance of Cluster-Cage Matching.
abstract: Successful isolation and unambiguous crystallographic assignment of a series of higher carbide cluster metallofullerenes present new insights into the molecular structures and cluster-cage interactions of endohedral metallofullerenes. These new species are identified as La2C2@C2(41)-C90, La2C2@D3(85)-C92, La2C2@C1(132)-C94, La2C2@C2(157)-C96, and La2C2@C1(175)-C98. This is the first report for these new cage structures except for D3(85)-C92. Our experimental and theoretical results demonstrate that La2C92-106are more inclined to exist stably in the carbide form La2C2@C90-104rather than as the dimetallofullerenes La2@C92-106, which are rationalized by considering a synergistic effect of inserting a C2unit into the cage, which ensures strong metal-cage interactions by partially neutralizing the charges from the metal ions and by fulfilling the coordination requirement of the La3+ions as much as possible.
authors.affiliation: State Key Laboratory of Materials Processing and Die & Mold Technology, School of Materials Science and Engineering, Huazhong University of Science and Technology (HUST) , Wuhan 430074, China.
authors.forename: Shasha
authors.initials: S
authors.lastname: Zhao
authors.affiliation: Institute for Chemical Physics & Department of Chemistry, State Key Laboratory of Electrical Insulation and Power Equipment, Xi'an Jiaotong University , Xi'an 710049, China.
authors.forename: Pei
authors.initials: P
authors.lastname: Zhao
authors.affiliation: State Key Laboratory of Materials Processing and Die & Mold Technology, School of Materials Science and Engineering, Huazhong University of Science and Technology (HUST) , Wuhan 430074, China.
authors.forename: Wenting
authors.initials: W
authors.lastname: Cai
authors.affiliation: State Key Laboratory of Materials Processing and Die & Mold Technology, School of Materials Science and Engineering, Huazhong University of Science and Technology (HUST) , Wuhan 430074, China.
authors.forename: Lipiao
authors.initials: L
authors.lastname: Bao
authors.affiliation: State Key Laboratory of Materials Processing and Die & Mold Technology, School of Materials Science and Engineering, Huazhong University of Science and Technology (HUST) , Wuhan 430074, China.
authors.forename: Muqing
authors.initials: M
authors.lastname: Chen
authors.affiliation: State Key Laboratory of Materials Processing and Die & Mold Technology, School of Materials Science and Engineering, Huazhong University of Science and Technology (HUST) , Wuhan 430074, China.
authors.forename: Yunpeng
authors.initials: Y
authors.lastname: Xie
authors.affiliation: Institute for Chemical Physics & Department of Chemistry, State Key Laboratory of Electrical Insulation and Power Equipment, Xi'an Jiaotong University , Xi'an 710049, China.
authors.forename: Xiang
authors.initials: X
authors.lastname: Zhao
authors.affiliation: State Key Laboratory of Materials Processing and Die & Mold Technology, School of Materials Science and Engineering, Huazhong University of Science and Technology (HUST) , Wuhan 430074, China.
authors.forename: Xing
authors.identifier: 0000-0003-2741-8733
authors.initials: X
authors.lastname: Lu