In:
Chinese Journal of Chemical Physics, AIP Publishing, Vol. 34, No. 6 ( 2021-12-01), p. 769-776
Abstract:
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 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.
Type of Medium:
Online Resource
ISSN:
1674-0068
,
2327-2244
DOI:
10.1063/1674-0068/cjcp2110185
Language:
English
Publisher:
AIP Publishing
Publication Date:
2021
detail.hit.zdb_id:
2381472-X
SSG:
6,25
