Structural evolution, electronic and physicochemical properties of tin ozonide nanoclusters: a density functional theory
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RESEARCH PAPER
Structural evolution, electronic and physicochemical properties of tin ozonide nanoclusters: a density functional theory perspective Olubunmi Kolawole Akiode & Palanichamy Murugan & Abideen Idowu Adeogun & Gboyega Augustine Adebayo & Mopelola Abidemi Idowu Received: 11 July 2020 / Accepted: 10 September 2020 # Springer Nature B.V. 2020
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 Electronic supplementary material The online version of this article (https://doi.org/10.1007/s11051-020-05021-3) contains supplementary material, which is available to authorized users. O. K. Akiode : A. I. Adeogun : M. A. Idowu (*) Department of Chemistry, Federal University of Agriculture, P.M.B. 2240, Abeokuta, Nigeria e-mail: [email protected] O. K. Akiode : P. Murugan Functional Material Division, CSIR-Central Electrochemical Research Institute, Karaikudi, India G. A. Adebayo Department of Physics, Federal University of Agriculture, P.M.B. 2240, Abeokuta, Nigeria
studies show the contribution of O2, O−, O2− and O3− to the magnetic moment of the nanoclusters.
Keywords Structural evolution . Electronic . Physicochemical . Ozonide . Ab initio . Nanostructures
Introduction Metal oxides are very important materials in recent development in scientific research due to their application in various fields such as photocatalysis (Martha et al. 2015; Wang et al. 2014), energy storage devices (Argazzi et al. 2004) and sensor materials (Batzill and Diebold 2007; Comini 2006). Exploring the nano-form of metal oxides has proven both experimentally and theoretically that the nano-form is generally different from their respective bulk form as a result of astonishing changes in their properties (Baletto and Ferrando 2005; Franke et al. 2006; Jena and Castleman Jr. 2006). More has to be explored on the nanoclusters of metal oxides due to their unique structural and electronic properties. Nanoclusters of transition metal oxides have been studied on the formation of oxide (O2−), peroxide (O22−), superoxide (O2−) and ozonide (O3−) ions in the clusters (Uzunova 2011). It was found that the first series transition metals can form oxides of different types which are oxygen-rich structures as
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