Quantum chemical modeling bismuth-based clusters


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.