Understanding the Central Location of a Hexagonal Hole in a B36 Cluster

Lei Liu, Edison Osorio, Thomas Heine

Research output: Contribution to journalArticle

4 Scopus citations


The most stable form of a B36 cluster has a central hexagonal hole. Such an interesting finding has led to the possible synthesis of a 2D boron sheet by employing the B36 cluster as the building unit. Herein, a DFT study to investigate the reason for the central location of the hexagonal hole in the B36 cluster is presented. The results show that the B36 cluster with a central hexagonal hole is highly thermodynamically and kinetically stable. More importantly, such high stability is further understood through chemical bonding analysis.

Original languageEnglish
Pages (from-to)3220-3224
Number of pages5
JournalChemistry - An Asian Journal
Issue number22
StatePublished - 22 Nov 2016


  • boron clusters
  • chemical bonding
  • density functional theory calculations
  • hexagonal hole

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