Exploring the limits of electronic transmutation: Ab initio study of LinBen (n = 3–5)

• Published in: Chemical physics letters Vol. 739; p. 136994
• Main Authors: Lundell, K.A., Olson, J.K., Boldyrev, A.I.
• Format: Journal Article
• Language: English
• Published: Elsevier B.V 01.01.2020
• Subjects: Chemical bonding; Correlation-consistent basis sets; Coupled-cluster methods; Data visualization; Electronic-structure theory; Isomerism; Matrix isolation spectroscopy; Occupation number; Quantum molecular calculations; Stoichiometry; Coupled-cluster methods; Stoichiometry; Occupation number; Quantum molecular calculations; Data visualization; Matrix isolation spectroscopy; Correlation-consistent basis sets; Chemical bonding; Isomerism; Electronic-structure theory
• ISSN: 0009-2614; 1873-4448
• DOI: 10.1016/j.cplett.2019.136994

[Display omitted] •Electronic transmutation was tested in the example of all-Be clusters doped with Li atoms to mimic small Boron cluster.•Electronic transmutation is demonstrated for group 2 to group 13 elements (Be to B).•LixBex clusters have geometric structures similar to Bx clusters. 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 Benn--kernels–and not the global minimum–are what resemble their Bn counterparts.