A stabilization rule for metal carbido cluster bearing μ3-carbido single-atom-ligand encapsulated in carbon cage

Runnan Guan, Jing Huang, Jinpeng Xin, Muqing Chen, Pingwu Du, Qunxiang Li (), Yuan-Zhi Tan (), Shangfeng Yang () and Su-Yuan Xie
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Runnan Guan: Collaborative Innovation Center of Chemistry for Energy Materials (iChEM), Department of Materials Science and Engineering, University of Science and Technology of China
Jing Huang: Synergetic Innovation Center of Quantum Information & Quantum Physics, University of Science and Technology of China
Jinpeng Xin: Collaborative Innovation Center of Chemistry for Energy Materials (iChEM), Department of Materials Science and Engineering, University of Science and Technology of China
Muqing Chen: Collaborative Innovation Center of Chemistry for Energy Materials (iChEM), Department of Materials Science and Engineering, University of Science and Technology of China
Pingwu Du: Collaborative Innovation Center of Chemistry for Energy Materials (iChEM), Department of Materials Science and Engineering, University of Science and Technology of China
Qunxiang Li: Synergetic Innovation Center of Quantum Information & Quantum Physics, University of Science and Technology of China
Yuan-Zhi Tan: College of Chemistry and Chemical Engineering, Xiamen University
Shangfeng Yang: Collaborative Innovation Center of Chemistry for Energy Materials (iChEM), Department of Materials Science and Engineering, University of Science and Technology of China
Su-Yuan Xie: College of Chemistry and Chemical Engineering, Xiamen University

Nature Communications, 2024, vol. 15, issue 1, 1-8

Abstract: Abstract Metal carbido complexes bearing single-carbon-atom ligand such as nitrogenase provide ideal models of adsorbed carbon atoms in heterogeneous catalysis. Trimetallic μ3-carbido clusterfullerenes found recently represent the simplest metal carbido complexes with the ligands being only carbon atoms, but only few are crystallographically characterized, and its formation prerequisite is unclear. Herein, we synthesize and isolate three vanadium-based μ3-CCFs featuring V = C double bonds and high valence state of V (+4), including VSc2C@Ih(7)-C80, VSc2C@D5h(6)-C80 and VSc2C@D3h(5)-C78. Based on a systematic theoretical study of all reported μ3-carbido clusterfullerenes, we further propose a supplemental Octet Rule, i.e., an eight-electron configuration of the μ3-carbido ligand is needed for stabilization of metal carbido clusters within μ3-carbido clusterfullerenes. Distinct from the classic Effective Atomic Number rule based on valence electron count of metal proposed in the 1920s, this rule counts the valence electrons of the single-carbon-atom ligand, and offers a general rule governing the stabilities of μ3-carbido clusterfullerenes.

Date: 2024
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DOI: 10.1038/s41467-023-44567-3

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