Structural evolution, electronic and physicochemical properties of tin ozonide nanoclusters: a density functional theory perspective

Abstract

A systematic conceptual study of the properties of tin oxide nanoclusters SnnOm (n = 1–6; 2n+1 ≤ m ≤ 4n+2) with ozonide ion or mixed ozonide with molecular O20, oxide (O2−), peroxide (O−) or superoxide (O2−) was investigated using the ab initio density functional theory perspective. Bader charge calculations revealed the oxidation state of Sn and established formation of terminal oxide moiety in the nanoclusters. The stability investigation was carried out by calculations of the binding energy (BE) per atom, the second difference total energy (Δ2E(m)) and the gap between the highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) while adsorption energy per O2 and O3 was investigated. Exploring the variation of the reactivity parameters and reaction energy with sizes revealed size dependence on physicochemical properties of the nanoclusters. Magnetism studies show the contribution of O2, O−, O2− and O3− to the magnetic moment of the nanoclusters. Graphical abstract