1. Structural and bonding properties of Ta2Cn−/0 (n = 1–7) clusters: Size-selected anion photoelectron spectroscopy and theoretical calculations.
- Author
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Zhang, Chao-Jiang, Xu, Hong-Guang, Xu, Xi-Ling, and Zheng, Wei-Jun
- Subjects
FRONTIER orbitals ,CHEMICAL structure ,MOLECULAR orbitals ,CHEMICAL bonds ,ANALYTICAL chemistry ,FULLERENES - Abstract
The structures and chemical bond evolution of ditantalum doped carbon clusters Ta
2 Cn −/0 (n = 1–7) were studied via size-selected anion photoelectron spectroscopy and theoretical calculations. It is found that Ta2 C−/0 has a triangular structure and Ta2 C2 −/0 has a quasi-rhombus structure with C2v symmetry. Ta2 C3 − has a quasi-planar structure with a carbon atom and a C2 unit interacting with two tantalum atoms, and the lowest-energy isomer of neutral Ta2 C3 has a triangular bipyramid structure with three carbon atoms around the Ta2 unit. Ta2 C4 −/0 has two C2 units connected with the Ta2 unit in parallel. Two isomers of Ta2 C5 − are observed, where both isomers have one carbon atom and two C2 units bound to the Ta2 unit in different ways. The most stable structure of neutral Ta2 C5 has one carbon atom added on top of the Ta2 C4 cluster. The most stable structures of Ta2 C6-7 −/0 can be viewed as a C2 unit and a C3 unit capping a butterfly like Ta2 C4 structure, respectively. Molecular orbital analysis shows that neutral Ta2 C3 has a large gap between its highest occupied molecular orbital and lowest unoccupied molecular orbital. Chemical bonding analysis reveals that the Ta–Ta interactions in Ta2 Cn −/0 (n = 1–7) clusters are slightly weaker than the Ta–Ta interaction in bare Ta2 due to the participation in forming multicenter bonds. [ABSTRACT FROM AUTHOR]- Published
- 2024
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