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Covalent versus Ionic Bonding in Al-C Clusters.

Ning Du1, Huihui Yang1, Hongshan Chen1

  • 1College of Physics and Electronic Engineering, Northwest Normal University , Lanzhou 730070, China.

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Summary
This summary is machine-generated.

Aluminum-carbon clusters (AlnCm) exhibit central carbon aggregation and planar structures. Electron transfer from aluminum to carbon creates strong local dipoles, influencing cluster stability and bonding characteristics.

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Area of Science:

  • Computational chemistry
  • Materials science
  • Quantum chemistry

Background:

  • Understanding the structure and bonding of small clusters is crucial for developing new materials.
  • Aluminum-carbon clusters (AlnCm) are of interest due to their unique electronic and structural properties.

Purpose of the Study:

  • To determine the low-energy structures of AlnCm clusters (n = 4, 6; m = 1-4).
  • To analyze the electronic structures and bonding features of these clusters.
  • To investigate the influence of electronegativity differences on chemical bonding.

Main Methods:

  • Genetic algorithm combined with density functional theory (DFT).
  • Quadratic Configuration Interaction with Singles and Doubles (QCISD) models.
  • Analysis of Density of States (DOS), valence Molecular Orbitals (MOs), and Electron Localization Function (ELF).

Main Results:

  • Carbon atoms tend to aggregate at the cluster center, forming double bonds.
  • Significant electron transfer from Al 3p orbitals to C atoms.
  • Formation of covalent C-Al bonds and lone pair electrons on Al atoms, creating local dipole moments.
  • Predominance of planar geometries and multiconnection, though not indicative of multicenter bonding.

Conclusions:

  • Small AlnCm clusters exhibit distinct structural and electronic properties driven by electronegativity differences.
  • The observed lone pair electrons on Al atoms enhance electrostatic interactions.
  • Multicenter bonds exist but are weaker than the primary sigma C-Al bonds.