Activation of CO and CO(2) on homonuclear boron bonds of fullerene-like BN cages: first principles study

Using density functional theory we investigate the electronic and atomic structure of fullerene-like boron nitride cage structures. The pentagonal ring leads to the formation of homonuclear bonds. The homonuclear bonds are also found in other BN structures having pentagon line defect. The calculated...

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Pubblicato in:Sci Rep
Autori principali: Sinthika, S., Kumar, E. Mathan, Surya, V. J., Kawazoe, Y., Park, Noejung, Iyakutti, K., Thapa, Ranjit
Natura: Artigo
Lingua:Inglês
Pubblicazione: Nature Publishing Group 2015
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Article
Accesso online:https://ncbi.nlm.nih.gov/pmc/articles/PMC4667194/
https://ncbi.nlm.nih.gov/pubmed/26626147
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1038/srep17460
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