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B14: an all-boron fullerene.

Longjiu Cheng1

  • 1School of Chemistry and Chemical Engineering, Anhui University, Hefei, Anhui 230039, China. clj@ustc.edu

The Journal of Chemical Physics
|March 20, 2012
PubMed
Summary

Researchers discovered a novel, stable B(14) cage structure. This all-boron fullerene exhibits unique aromaticity and electronic properties, challenging previous boron cluster theories.

Area of Science:

  • Computational Chemistry
  • Materials Science
  • Quantum Chemistry

Background:

  • Boron clusters exhibit diverse structures, with small anions/cations being planar.
  • Neutral boron clusters are often quasi-planar, transforming to tubular structures around B(20).
  • Previous studies suggested planar motifs as global minima for neutral boron clusters.

Purpose of the Study:

  • To investigate the structure and properties of neutral boron clusters.
  • To identify stable, non-planar structures beyond B(20).
  • To explore the electronic and aromatic characteristics of novel boron cage structures.

Main Methods:

  • High-level ab initio calculations to determine stable structures.
  • Calculation of Highest Occupied Molecular Orbital-Lowest Unoccupied Molecular Orbital (HOMO-LUMO) gap.

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  • Nuclear Independent Chemical Shift (NICS) calculations for aromaticity assessment.
  • Atoms in Molecules (AIM) and Natural Dressing (AdNDP) analyses for bonding.

    • Main Results:

    • A stable, flat cage structure for neutral B(14) was identified, surpassing planar configurations.
    • The B(14) cage exhibits a large HOMO-LUMO gap (2.69 eV), indicating electronic stability.
    • NICS values show B(14) possesses significant aromaticity, exceeding known planar and tubular boron clusters.
    • AdNDP analysis reveals B(14) as an all-boron fullerene with 18 delocalized sigma electrons, adhering to spherical aromaticity rules.

    Conclusions:

    • The B(14) cage represents a unique, highly aromatic all-boron fullerene structure.
    • Its electronic and geometric properties challenge conventional understanding of boron cluster stability and bonding.
    • This discovery opens new avenues for exploring novel boron-based materials with unique electronic characteristics.