【摘 要】
：
We measured the photoelectron spectra of AlnC4-(n=2-4) clusters by using size-selected anion photoelectron spectroscopy.The structures of AlnC4-/0 (n=2-4) clusters were ex-plored with quantum chemistry calculations and were determined by comparing the the
【机 构】
：
Beijing National Laboratory for Molecular Sciences (BNLMS),State Key Laboratory of Molecular Reactio
论文部分内容阅读
We measured the photoelectron spectra of AlnC4-(n=2-4) clusters by using size-selected anion photoelectron spectroscopy.The structures of AlnC4-/0 (n=2-4) clusters were ex-plored with quantum chemistry calculations and were determined by comparing the theo-retical results with the experimental spectra.It is found that the most stable structure of Al2C4-anion is a C2v symmetry planar structure with two Al atoms interacting with two C2 units.In addition,Al2C4-anion also has a D∞h symmetry linear structure with two Al atoms located at the two ends of a C4 chain,which is slightly higher in energy than the planar structure.The most stable structure of neutral Al2C4 has a D∞h symmetry linear structure.The most stable structure of Al3C4-anion is a planar structure with three Al atoms interacting with two C2 units.Whereas neutral Al3C4 cluster has a C2v symmetric V-shaped bent structure.The global minima structures of both Al4C4-and neutral Al4C4 are C2h symmetry planar structures with four Al atoms interacting with the ends of two C2 units.Adaptive natural density partitioning analyses of AlnC4-(n=2-4) clusters show that the interactions between the Al atoms and C2 units have both σ and π characters.
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