Quantum chemical modeling bismuth-based clusters

E.N. Gribanov, O.I. Markov & Yu.V. Khripunov
The article presents the results of calculations of the structure and energy parameters of BiN : Bi8, Bi18 , Bi50 , Bi98 , Bi162 bismuth nanoclusters using quantum chemical methods. An extrapolation estimate of the number of atoms in a cluster with a zero band gap is made. The band gap width of bismuth nanoclusters passivated by Bi HmN hydrogen is calculated . The results of quantum chemical modeling of Bi Sb ( ) N...
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