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Updated: Oct 11, 2025
Photoelectron Imaging of Anions Illustrated by 310 Nm Detachment of F−
Published on: July 27, 2018
Structural and Electronic Properties of LaSi-/0 (n = 2-6) Clusters: Anion Photoelectron Spectroscopy and Density
Wen-Shuai Dai1, Bin Yang1,2, Shuai-Ting Yan1,3
1Beijing National Laboratory for Molecular Sciences (BNLMS), State Key Laboratory of Molecular Reaction Dynamics, Institute of Chemistry, Chinese Academy of Sciences, Beijing 100190, China.
Abstract:
The structures and electronic properties of LaSi- (n = 2-6) anions and their neutral counterparts were investigated by anion photoelectron spectroscopy and theoretical calculations. The vertical detachment energies of the most stable structures of LaSi- (n = 2-6) were measured to be 1.28, 1.58, 2.30, 2.05, and 2.91 eV, respectively. The lowest-energy isomer of LaSi2- is an isosceles triangle with a C2 symmetry. For LaSi3-6- clusters, the most stable isomers are polyhedrons with La atom face-capping the Si frameworks. The lowest-energy structures of neutral LaSi2,4,5 clusters are similar to their anionic counterparts. The most stable isomer of neutral LaSi3 is a planar structure with C2 symmetry, which is different from the triangular pyramid structure of LaSi3- anion. The lowest-energy isomer of LaSi6- is a C5 symmetric pentagonal bipyramid structure, while for neutral LaSi6 cluster, the C5 structure is not the most stable one. The natural population analysis showed that there is electron transfer from La atoms to Si atoms in LaSi-/0 (n = 2-6). The ZZ tensor component in isochemical shielding surfaces and the anisotropy of the induced current density analyses indicate that the most stable isomer of LaSi6- has aromaticity.
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