Quantum chemical modeling bismuth-based clusters
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Abstract:
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 n n bismuthantimony clusters are presented.