A nanomaterial class based on boron, B, as the primary element could provide benefits relative to carbon-based analogs for application areas like electrical conduction or strength. Additionally boron nanostructures can potentially eliminate heterogeneity concerns present in carbon structures. Thus a greater understanding of how boron nanostructures are formed will assist in their future synthesis and use in boron-carbon hybrid applications. Ab initio computational methods such as MP2 perturbation and G4 composite methods have been employed alongside density functional approximation techniques (B3LYP and M06 functionals) to study the generation of initial small boron molecules up to B24. Important small Bx molecular intermediates previously not described in the literature will be highlighted.

From B atoms to small Bx clusters and beyond

254th National Meeting (2017)

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