Anion photoelectron spectroscopy and quantum chemical calculations of bimetallic niobium-aluminum clusters NbAln-/0 (n = 3-12): identification of a half-encapsulated symmetric structure for NbAl12.
Phys Chem Chem Phys
; 25(8): 6498-6509, 2023 Feb 22.
Article
em En
| MEDLINE
| ID: mdl-36786014
ABSTRACT
Bimetallic niobium-doped aluminum clusters, NbAln-/0 (n = 3-12), are investigated through a synergetic combination of size-selected anion photoelectron spectroscopy and theoretical calculations. It is found that the dominant structures of NbAln- anions with n = 3-8 can be described by gradually adding Al atoms to the NbAl3- core. Starting from n = 9, the lowest-energy geometric structures of NbAl9-12- transform into bilayer structures. In particular, NbAl12- has a C3v symmetric structure, which can be viewed as a NbAl6 regular hexagon over a bowl-shaped Al6 structure. More detailed analyses indicate that NbAl9 and NbAl12- possess unusual stability, which may be attributed to their closed-shell electron configurations with superatomic features.
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MEDLINE
Tipo de estudo:
Diagnostic_studies
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En
Ano de publicação:
2023
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Article