Abstract
The structure, electronic spectrum, and interatomic interaction parameters of МnB2n (n = 10, 30, 90, 120, 160; M = Mg, Al, Sc, Ti) fullerene-like molecules based on MB2 layered diborides are assessed using quantum-chemical modeling and are analyzed in relation to the atomic configuration, size, and chemical composition of МnB2n . The electronic structure of concentric nanoparticles consisting of МnB2n cage molecules having identical (М10B20@М90B180) or different (М10B20@М′90B180, where M, M′ = Mg, Al) compositions is considered. The results are compared with the electronic properties of crystalline MB2 phases.
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