title: Mononuclear Clusterfullerene Single-Molecule Magnet Containing Strained Fused-Pentagons Stabilized by a Nearly Linear Metal Cyanide Cluster.
abstract: Fused-pentagons results in an increase of local steric strain according to the isolated pentagon rule (IPR), and for all reported non-IPR clusterfullerenes multiple (two or three) metals are required to stabilize the strained fused-pentagons, making it difficult to access the single-atom properties. Herein, we report the syntheses and isolations of novel non-IPR mononuclear clusterfullerenes MNC@C76(M=Tb, Y), in which one pair of strained fused-pentagon is stabilized by a mononuclear cluster. The molecular structures of MNC@C76(M=Tb, Y) were determined unambiguously by single-crystal X-ray diffraction, featuring a non-IPR C2v(19138)-C76cage entrapping a nearly linear MNC cluster, which is remarkably different from the triangular MNC cluster within the reported analogous clusterfullerenes based on IPR-obeying C82cages. The TbNC@C76molecule is found to be a field-induced single-molecule magnet (SMM).
authors.affiliation: Hefei National Laboratory for Physical Sciences at Microscale, CAS Key Laboratory of Materials for Energy Conversion, Department of Materials Science and Engineering, Synergetic Innovation Center of Quantum Information & Quantum Physics, University of Science and Technology of China, Hefei, 230026, China.
authors.forename: Fupin
authors.initials: F
authors.lastname: Liu
authors.affiliation: Hefei National Laboratory for Physical Sciences at Microscale, CAS Key Laboratory of Materials for Energy Conversion, Department of Materials Science and Engineering, Synergetic Innovation Center of Quantum Information & Quantum Physics, University of Science and Technology of China, Hefei, 230026, China.
authors.forename: Song
authors.initials: S
authors.lastname: Wang
authors.affiliation: State Key Laboratory of Physical Chemistry of Solid Surfaces and Department of Chemistry, iChEM (Collaborative Innovation Center of Chemistry for Energy Materials), College of Chemistry and Chemical Engineering, Xiamen University, Xiamen, 361005, China.
authors.forename: Cong-Li
authors.initials: CL
authors.lastname: Gao
authors.affiliation: Leibniz Institute for Solid State and Materials Research Dresden, Helmholtzstrasse 20, Dresden, 01069, Germany.
authors.forename: Qingming
authors.initials: Q
authors.lastname: Deng
authors.affiliation: Hefei National Laboratory for Physical Sciences at Microscale, CAS Key Laboratory of Materials for Energy Conversion, Department of Materials Science and Engineering, Synergetic Innovation Center of Quantum Information & Quantum Physics, University of Science and Technology of China, Hefei, 230026, China.
authors.forename: Xianjun
authors.initials: X
authors.lastname: Zhu
authors.affiliation: Physik-Institut, Universität Zürich, Winterthurerstrasse 190, 8057, Zürich, Switzerland.
authors.forename: Aram
authors.initials: A
authors.lastname: Kostanyan
authors.affiliation: Physik-Institut, Universität Zürich, Winterthurerstrasse 190, 8057, Zürich, Switzerland.
authors.forename: Rasmus
authors.initials: R
authors.lastname: Westerström
authors.affiliation: Hefei National Laboratory for Physical Sciences at Microscale, CAS Key Laboratory of Materials for Energy Conversion, Department of Materials Science and Engineering, Synergetic Innovation Center of Quantum Information & Quantum Physics, University of Science and Technology of China, Hefei, 230026, China.
authors.forename: Fei
authors.initials: F
authors.lastname: Jin
authors.affiliation: State Key Laboratory of Physical Chemistry of Solid Surfaces and Department of Chemistry, iChEM (Collaborative Innovation Center of Chemistry for Energy Materials), College of Chemistry and Chemical Engineering, Xiamen University, Xiamen, 361005, China.
authors.forename: Su-Yuan
authors.identifier: 0000-0003-2370-9947
authors.initials: SY
authors.lastname: Xie
authors.affiliation: Leibniz Institute for Solid State and Materials Research Dresden, Helmholtzstrasse 20, Dresden, 01069, Germany.
authors.forename: Alexey A
authors.identifier: 0000-0002-7596-0378
authors.initials: AA
authors.lastname: Popov
authors.affiliation: Physik-Institut, Universität Zürich, Winterthurerstrasse 190, 8057, Zürich, Switzerland.
authors.forename: Thomas
authors.initials: T
authors.lastname: Greber
authors.affiliation: Hefei National Laboratory for Physical Sciences at Microscale, CAS Key Laboratory of Materials for Energy Conversion, Department of Materials Science and Engineering, Synergetic Innovation Center of Quantum Information & Quantum Physics, University of Science and Technology of China, Hefei, 230026, China.
authors.forename: Shangfeng
authors.identifier: 0000-0002-6931-9613
authors.initials: S
authors.lastname: Yang
keywords: clusterfullerenes; cyanide compounds; endohedral fullerenes; non-IPR carbon cage; single-molecule magnets