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Anion photoelectron spectroscopy and quantum chemical calculations of bimetallic niobium-aluminum clusters NbAl n -/0 ( n = 3-12): identification of a half-encapsulated symmetric structure for NbAl 12 .

Shuai-Ting YanZhen-Chao LongXi-Ling XuHong-Guang XuWei-Jun Zheng
Published in: Physical chemistry chemical physics : PCCP (2023)
Bimetallic niobium-doped aluminum clusters, NbAl n -/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 NbAl n - anions with n = 3-8 can be described by gradually adding Al atoms to the NbAl 3 - core. Starting from n = 9, the lowest-energy geometric structures of NbAl 9-12 - transform into bilayer structures. In particular, NbAl 12 - has a C 3v symmetric structure, which can be viewed as a NbAl 6 regular hexagon over a bowl-shaped Al 6 structure. More detailed analyses indicate that NbAl 9 and NbAl 12 - possess unusual stability, which may be attributed to their closed-shell electron configurations with superatomic features.
Keyphrases
  • high resolution
  • molecular dynamics
  • ionic liquid
  • density functional theory
  • molecular dynamics simulations
  • single molecule
  • metal organic framework
  • quantum dots
  • solid state
  • bioinformatics analysis