Structure, electronic spectrum, and chemical bonding of fullerene-like nanoparticles based on MB2 (M = Mg, Al, Sc, Ti) layered diborides

The structure, electronic spectrum, and interatomic interaction parameters of MnB2n (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 MnB2n. The electronic structure of concentric nanoparticles consisting of MnB2n cage molecules having identical (M10B20M20@M90B180) or different (M10B20@M'(90) B-180, where M, M' = Mg, Al) compositions is considered. The results are compared with the electronic properties of crystalline MB2 phases.