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Researchers designed novel superalkali cations by modifying a planar pentacoordinate carbon (ppC) cluster with halogens or alkali metals. These stable, star-like structures exhibit properties suitable for experimental realization.

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Area of Science:

  • Computational Chemistry
  • Materials Science
  • Quantum Chemistry

Background:

  • Superalkali cations are intriguing due to their low vertical electron affinities (VEAs) and high vertical detachment energies.
  • Designing thermodynamically stable superalkali cations is crucial for experimental realization.
  • Planar pentacoordinate carbon (ppC) clusters are typically unstable and highly reactive.

Purpose of the Study:

  • To propose strategies for designing stable superalkali cations.
  • To investigate novel ppC or quasi-ppC structures with superalkali properties.
  • To explore the potential for experimental realization of these designed species.

Main Methods:

  • Computational exploration of potential energy surfaces.
  • Application of polyhalogenation and polyalkalination strategies.
  • Born-Oppenheimer molecular dynamics simulations.

Main Results:

  • A series of star-like ppC or quasi-ppC CBe5X5 (+) (X = F, Cl, Br, Li, Na, K) cations were designed and found to be global minima.
  • Predicted VEAs ranged from 2.12 to 3.71 eV, below the ionization potential of any element.
  • Large HOMO-LUMO energy gaps (4.99–11.07 eV) and double aromaticity were observed.
  • The CBe5 motif demonstrated robustness in Born-Oppenheimer molecular dynamics simulations.

Conclusions:

  • The designed CBe5X5 (+) clusters represent the first series of superalkali cations featuring a ppC center.
  • Polyhalogenation and polyalkalination effectively stabilize the reactive CBe5 unit.
  • These stable superalkali ppC species hold promise for experimental synthesis and applications.