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Reconsidering the Structures of C2 Al4 - and C2 Al5
Chao-Jiang Zhang1,2, Filiberto Ortíz-Chi3, Xi-Ling Xu1,2
1Beijing National Laboratory for Molecular Sciences (BNLMS), State Key Laboratory of Molecular Reaction Dynamics, Institute of Chemistry, Chinese Academy of Sciences, Beijing, 100190, China.
None:
The study of C2 Al4 -/0 and C2 Al5 -/0 was conducted using anion photoelectron spectroscopy and quantum chemical computations. The present findings reveal that C2 Al4 - has a boat-like structure, with a single C2 unit surrounded by four aluminum atoms. In contrast, the neutral C2 Al4 species adopts a D2h planar structure with two planar tetracoordinate carbon (ptC) units, consistent with previous reports. Furthermore, the global minimum isomer of C2 Al5 - adopts a D3h symmetry, where the C2 unit interacts with five aluminum atoms. It was also found that a lower symmetry structure of C2 Al5 - , where all five aluminum atoms are located on the same side of the C2 unit, albeit slightly higher in energy compared to the D3h structure. These computations show that the D3h structure of C2 Al5 - is highly stable, exhibiting a large HOMO-LUMO gap.
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