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.
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© 2016 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim
All Science Journal Classification (ASJC) codes
- Organic Chemistry