Size matching and electrostatic potential as complementary methods for understanding the metallic cluster configurations inside fullerenes

Chenliang Pan, Shuaijiang Liu and Peng Jin

Phys. Chem. Chem. Phys., 2025, 27, 18577
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Spin probe for dynamics of the internal cluster in endohedral metallofullerenes

Yingjian Zhang and Taishan Wang

Chem. Commun., 2025, 61, 61
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Crystallographic characterization of Er2C2@C2(43)-C90, Er2C2@C2(40)-C90, Er2C2@C2(44)-C90, and Er2C2@C1(21)-C90: the role of cage-shape on cluster configuration

Shuaifeng Hu, Wangqiang Shen, Pei Zhao, Ting Xu, Zdeněk Slanina, Masahiro Ehara, Xiang Zhao, Yunpeng Xie, Takeshi Akasaka and Xing Lu

Nanoscale, 2019, 11, 17319
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When metal clusters meet carbon cages: endohedral clusterfullerenes

Shangfeng Yang, Tao Wei and Fei Jin

Chem. Soc. Rev., 2017, 46, 5005
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Constrained carbon bonding inside fullerene cages

Yaoxiao Zhao, Mengyang Li, Wangqiang Shen, Kun Guo, Lipiao Bao and Xing Lu

Chem. Soc. Rev., 2026, 55, 1436
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Sc2S@C68: an obtuse di-scandium sulfide cluster trapped in a C2vfullerene cage

Yi-Jun Guo, Bo-Chao Gao, Tao Yang, Shigeru Nagase and Xiang Zhao

Phys. Chem. Chem. Phys., 2014, 16, 15994
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Crystallographic evidence and spin activation for the Russian-doll-type metallofullerene Sc4C2@C80

Mingzhe Nie, Haibing Meng, Chong Zhao, Yuxi Lu, Jie Zhang, Lai Feng, Chunru Wang and Taishan Wang

Chem. Commun., 2020, 56, 10879
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An atlas of endohedral Sc2S cluster fullerenes

Li-Hua Gan, Rui Wu, Jian-Lei Tian and Patrick W. Fowler

Phys. Chem. Chem. Phys., 2017, 19, 419
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Endohedrally stabilized C70 isomer with fused pentagons characterized by crystallography

Lai Feng, Meirong Zhang, Yajuan Hao, Qiangqiang Tang, Ning Chen, Zdeněk Slanina and Filip Uhlík

Dalton Trans., 2016, 45, 8142
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Scandium carbides/cyanides in the boron cage: computational prediction of X@B80(X = Sc2C2, Sc3C2, Sc3CN and Sc3C2CN)

Peng Jin, Chang Liu, Qinghua Hou, Lanlan Li, Chengchun Tang and Zhongfang Chen

Phys. Chem. Chem. Phys., 2016, 18, 21398
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Shape-adaptive single-molecule magnetism and hysteresis up to 14 K in oxide clusterfullerenes Dy2O@C72 and Dy2O@C74 with fused pentagon pairs and flexible Dy–(μ2-O)–Dy angle

Georgios Velkos, Wei Yang, Yang-Rong Yao, Svetlana M. Sudarkova, XinYe Liu, Bernd Büchner, Stanislav M. Avdoshenko, Ning Chen and Alexey A. Popov

Chem. Sci., 2020, 11, 4766
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Awaking N-hyperfine couplings in charged yttrium nitride endohedral fullerenes

Chong Zhao, Taishan Wang, Yongjian Li, Haibing Meng, Mingzhe Nie, Jianlei Tian and Chunru Wang

Phys. Chem. Chem. Phys., 2017, 19, 26846
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Quantum Chemical Insight into Metallofullerenes M2C98: M2C2@C96 or M2@C98, Which Will Survive?

Hong Zheng, Xiang Zhao, Wei-Wei Wang, Jing-Shuang Dang and Shigeru Nagase

J. Phys. Chem. C, 2013, 117, 25195
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Encapsulation of Monometal Uranium into Fullerenes C2n(2n= 70–74): Important Ionic U4+C2n4–Characters and Covalent U-Cage Bonding Interactions

Yong-Xin Gu, Qiao-Zhi Li, Pei Zhao and Xiang Zhao

Inorg. Chem., 2019, 58, 10629
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Pivotal Role of Nonmetal Atoms in the Stabilities, Geometries, Electronic Structures, and Isoelectronic Chemistry of Sc3X@C80 (X = C, N, and O)

Yao‐Xiao Zhao, Meng‐Yang Li, Yi‐Ming Xiong, Shirin Rahmani, Kun Yuan, Rui‐Sheng Zhao, Masahiro Ehara, Shigeru Nagase and Xiang Zhao

J Comput Chem, 2019, 40, 2730
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Warning to Theoretical Structure Elucidation of Endohedral Metallofullerenes

Ruisheng Zhao, Yijun Guo, Pei Zhao, Masahiro Ehara, Shigeru Nagase and Xiang Zhao

J. Phys. Chem. C, 2016, 120, 1275
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Electrochemical Studies of Three Disamarium Large Metallofullerenes Sm@(35)-C, Sm@(21)-C and Sm@(822)-C

Jie Chen, Pei Zhang, Jianfeng Zhao, Hua Yang and Ziyang Liu

International Journal of Electrochemical Science, 2016, 11, 6315
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Theoretical Insight into the Ambiguous Endohedral Metallofullerene Er3C74: Covalent Interactions among Three Lanthanide Atoms

Yi-Jun Guo, Hong Zheng, Tao Yang, Shigeru Nagase and Xiang Zhao

Inorg. Chem., 2015, 54, 8066
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Theoretical Investigations of Lu2C84: Unexpected Impact of Metal Electronic Configuration toward the Metal–Metal σ-Bond in Fullerene

Hong Zheng, Haiping Dang, Yaoxiao Zhao, Yong-Xin Gu, Mengyang Li, Qiao-Zhi Li and Xiang Zhao

Inorg. Chem., 2020, 59, 10113
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Carbon atoms trapped in cages: Metal carbide clusterfullerenes

Peng Jin, Chengchun Tang and Zhongfang Chen

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Construction of a ‘Russian doll’ ptC@Al 4 @C 60 ( Cs ) based on the planar tetracoordinate carbon

Yi-Xuan Liu and Hong-Liang Xu

Molecular Physics, 2025, 123
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Stabilities Referring to the f Electron Effect in Erbium-Based Endohedral Metallofullerenes: Revisiting Er2@C80 and the Missing Er2C2@C78

Yanbo Han, Hong Zheng, Jun He, Mengyang Li, Masahiro Ehara and Xiang Zhao

Inorg. Chem., 2025, 64, 8302
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Theoretical Insights into the Metal–Nonmetal Interaction Inside M2O@C2v(31922)-C80 (M = Sc or Gd)

Wenxin Zhang, Mengyang Li, Jun He and Xiang Zhao

ACS Omega, 2022, 7, 42883
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Theory and Calculations of Molecules Containing Heavier Main Group Elements and Fullerenes Encaging Transition Metals: Interplay with Experiment

Shigeru Nagase

Bulletin of the Chemical Society of Japan, 2014, 87, 167
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Carbide clusterfullerenes with odd number of carbon atoms: molecular and electronic structures of Sc4C@C80, Sc4C@C82, and Sc4C3@C80

Q. Deng, K. Junghans and A. A. Popov

Theor Chem Acc, 2015, 134
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Ho2C2 Cluster with Flexible Configurations inside a Large C2(61)-C92 Cage

Bo Dong, Yanling Yu, Zdenek Slanina, Feng Wang, Yongfu Lian, Filip Uhlik and Lai Feng

Inorg. Chem., 2022, 61, 605
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Eu@C72: Computed Comparable Populations of Two Non-IPR Isomers

Zdeněk Slanina, Filip Uhlík, Shigeru Nagase, Takeshi Akasaka, Ludwik Adamowicz and Xing Lu

Molecules, 2017, 22, 1053
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Stabilities, Geometries, Electronic Structures, and Conversion Rules of Carbide Cluster Metallofullerenes

Jun He, Mengyang Li, Wenxin Zhang and Xiang Zhao

The Chemical Record, 2022, 22
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Beyond the Butterfly: Sc2C2@C2v(9)-C86, an Endohedral Fullerene Containing a Planar, Twisted Sc2C2 Unit with Remarkable Crystalline Order in an Unprecedented Carbon Cage

Chia-Hsiang Chen, Kamran B. Ghiassi, Maira R. Cerón, Miguel A. Guerrero-Ayala, Luis Echegoyen, Marilyn M. Olmstead and Alan L. Balch

J. Am. Chem. Soc., 2015, 137, 10116
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Electron spin resonance spectroscopy of empty and endohedral fullerenes

Elkin L. Romero and Luis Echegoyen

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Theoretical Insight into Sc2C76: Carbide Clusterfullerene Sc2C2@C74 versus Dimetallofullerene Sc2@C76

Pei Zhao, Xiang Zhao and Masahiro Ehara

Inorg. Chem., 2017, 56, 10195
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Freisetzung der Spannung kondensierter Fünfringe des Fullerenkäfigs durch chemische Funktionalisierung

Runnan Guan, Muqing Chen, Fei Jin and Shangfeng Yang

Angewandte Chemie, 2020, 132, 1060
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How to Stabilize a Heptagon-Containing C80Cage by Endohedral Derivation

Ruisheng Zhao, Zizhong Liu and Xiang Zhao

Inorg. Chem., 2020, 59, 8099
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Strain Release of Fused Pentagons in Fullerene Cages by Chemical Functionalization

Runnan Guan, Muqing Chen, Fei Jin and Shangfeng Yang

Angew Chem Int Ed, 2020, 59, 1048
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Isolation and crystallographic characterization of Lu2C2@C2 (2n = 88–92): Internal cluster stretching upon outer cage expansion

Wangqiang Shen, Lipiao Bao, Pengwei Yu, Le Yang, Bo Li, Pengyuan Yu, Peng Jin and Xing Lu

Carbon, 2020, 164, 157
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Electrochemical Studies of Three Disamarium Large Metallofullerenes Sm@(35)-C, Sm@(21)-C and Sm@(822)-C

Jie Chen, Pei Zhang, Jianfeng Zhao, Hua Yang and Ziyang Liu

International Journal of Electrochemical Science, 2016, 11, 5318
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Current status of oxide clusterfullerenes

Laura Abella, Yaofeng Wang, Antonio Rodríguez-Fortea, Ning Chen and Josep M. Poblet

Inorganica Chimica Acta, 2017, 468, 91
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Synthesis and Isolation of the Titanium–Scandium Endohedral Fullerenes—Sc2TiC@Ih‐C80, Sc2TiC@D5h‐C80 and Sc2TiC2@Ih‐C80: Metal Size Tuning of the TiIV/TiIII Redox Potentials

Katrin Junghans, Kamran B. Ghiassi, Nataliya A. Samoylova, Qingming Deng, Marco Rosenkranz, Marilyn M. Olmstead, Alan L. Balch and Alexey A. Popov

Chemistry A European J, 2016, 22, 13098
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Crystallographic Characterization of Er2C2@C80–88: Cluster Stretching with Cage Elongation

Shuaifeng Hu, Pei Zhao, Wangqiang Shen, Masahiro Ehara, Yunpeng Xie, Takeshi Akasaka and Xing Lu

Inorg. Chem., 2020, 59, 1940
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Sc2C2@D3h(14246)-C74: A Missing Piece of the Clusterfullerene Puzzle

Yaofeng Wang, Qiangqiang Tang, Lai Feng and Ning Chen

Inorg. Chem., 2017, 56, 1974
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Facile Access to Y2C2n (2n = 92–130) and Crystallographic Characterization of Y2C2@C1(1660)-C108: A Giant Nanocapsule with a Linear Carbide Cluster

Changwang Pan, Lipiao Bao, Xianyong Yu, Hongyun Fang, Yunpeng Xie, Takeshi Akasaka and Xing Lu

ACS Nano, 2018, 12, 2065
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Clusters Encapsulated in Endohedral Metallofullerenes: How Strained Are They?

Qingming Deng and Alexey A. Popov

J. Am. Chem. Soc., 2014, 136, 4257
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Theoretical study on monometallic cyanide cluster fullerenes YCN@C72

Xu Gao, Li-Juan Zhao and Dong-Lai Wang

Int. J. Quantum Chem., 2016, 116, 438
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