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Boron fullerenes with 32–56 atoms: Irregular cage configurations and electronic properties

Chemical Physics Letters, ISSN: 0009-2614, Vol: 501, Issue: 1, Page: 16-19
2010
  • 67
    Citations
  • 0
    Usage
  • 17
    Captures
  • 0
    Mentions
  • 0
    Social Media
Metric Options:   Counts1 Year3 Year

Metrics Details

  • Citations
    67
    • Citation Indexes
      67
  • Captures
    17

Article Description

Unbiased search by first-principles simulated annealing revealed irregular cage configurations for medium-sized B n clusters (namely, boron fullerene) with n = 32–56, which are more stable than the previously proposed symmetric cages. The stability of these irregular cages can be understood by the three-center bonds as well as the polygonal holes on the cage surface. The delocalized distribution of molecular orbitals as well as the negative nucleus-independent chemical shifts (NICS) values for each boron cage indicates strong aromaticity.

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