Journal
CHINESE JOURNAL OF CHEMICAL PHYSICS
Volume 34, Issue 6, Pages 769-776Publisher
CHINESE PHYSICAL SOC
DOI: 10.1063/1674-0068/cjcp2110185
Keywords
Anion photoelectron spectroscopy; Quantum chemistry calculations; Planar aluminum-carbon structures
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Funding
- Beijing Municipal Science & Technology Commission [Z191100007219009]
- National Natural Science Foundation of China [21773255]
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In this study, the structures of AlnC4- (n=2-4) clusters were investigated using size-selected anion photoelectron spectroscopy and quantum chemistry calculations. The most stable structures were identified through comparisons of theoretical and experimental data, revealing differences in stability between different structural forms.
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 explored with quantum chemistry calculations and were determined by comparing the theoretical results with the experimental spectra. It is found that the most stable structure of Al2C4- anion is a C-2v symmetry planar structure with two Al atoms interacting with two C-2 units. In addition, Al2C4- anion also has a D-infinity h symmetry linear structure with two Al atoms located at the two ends of a C-4 chain, which is slightly higher in energy than the planar structure. The most stable structure of neutral Al2C4 has a D-infinity h symmetry linear structure. The most stable structure of Al3C4- anion is a planar structure with three Al atoms interacting with two C-2 units. Whereas neutral Al3C4 cluster has a C-2v symmetric V-shaped bent structure. The global minima structures of both Al4C4- and neutral Al4C4 are C-2h symmetry planar structures with four Al atoms interacting with the ends of two C-2 units. Adaptive natural density partitioning analyses of AlnC4- (n=2-4) clusters show that the interactions between the Al atoms and C-2 units have both sigma and pi characters.
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