Exploring the limits of electronic transmutation: Ab initio study of LinBen (n = 3–5)
2020
Lundell, K.A. | Olson, J.K. | Boldyrev, A.I.
We report the results obtained via ab initio studies for electronic transmutation of beryllium to boron. According to the electronic transmutation concept, an element Z, by acquiring an extra electron, begins to exhibit similar chemical bonding and geometric structure properties of compounds composed of neigh- boring elements Z + 1. Comprehensive searches for the most stable structures of LinBen and Bn (n = 3–5) demonstrate that the global minimum isomer of Li3Be3 resembles the chemical bonding and geometric structure of B3. However, for n = 4 and 5, low lying isomers of the Be(n) n-- kernels–and not the global minimum–are what resemble their Bn counterparts.
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