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Electronic structure and physicochemical properties of the metal and semimetal oxide nanoclusters

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Abstract

Clusters are physical entities composed of a few to thousands of atoms with capabilities to develop novel materials, like cluster-assembled materials. In this sense, knowing the electronic structure and physicochemical properties of the isolated clusters can be useful to understand how they interact with other chemical species by intermolecular forces, as free, embedded, and saturated clusters, and by intramolecular forces, acting as support clusters. In this way, in the present work, the electronic structure and physicochemical properties of metal oxide nanoclusters (MgO, Al2O3, SiO2, and TiO2) were studied by highly correlated molecular quantum chemistry methods. Through the electronic state’s characterization, a semiconductor aspect was found for the titania oxide nanocluster (Te < 0.8 eV) while the other agglomerates showed a characteristic of insulating material (Te > 3.3 eV). From the stability index, the following stability order can be characterized: (SiO2)4 > (Al2O3)4 > (MgO)4 > (TiO2)3. Initial information of intermolecular and intramolecular forces caused by the studied clusters was calculated through the relative electrophilicity index, which classified the (MgO)4 and (TiO2)3 clusters as the more reactive ones, in which the (MgO)4 cluster was identified as a nucleophilic species, while the (TiO2)3 cluster as an electrophilic molecule.

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Data availability

The datasets generated during the current study are available in the Supplementary Information.

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Funding

This work has been supported by Brazilian agencies Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP) under grants 2019/25105–6, 2018/22669–3, and 2019/03729–8 and Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq) under grants 307136/2019–1, 313624/2019–4, and 406107/2016–5.

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Authors and Affiliations

  1. Instituto de Ciência e Tecnologia da UNIFESP, São José dos Campos, Brazil

    Giovana V. Fonseca

  2. Departamento de Química, Instituto Tecnológico de Aeronáutica, São José dos Campos, SP, 12228-900, Brazil

    Gabriel F. S. Fernandes, Francisco B. C. Machado & Luiz F. A. Ferrão

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  1. Giovana V. Fonseca
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  2. Gabriel F. S. Fernandes
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  3. Francisco B. C. Machado
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  4. Luiz F. A. Ferrão
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Contributions

All authors contributed to the study conception and design. Conceptualization, data curation, and validation were performed by Giovana V. Fonseca. Formal analysis, investigation, and methodology were carried out by Giovana V. Fonseca, Gabriel Freire Sanzovo Fernandes, and Luiz Fernando de Araujo Ferrão. Funding acquisition and resources were performed by Francisco Bolivar Correto Machado and Luiz Fernando de Araujo Ferrão. The first draft of the manuscript was written by Giovana V. Fonseca and Gabriel Freire Sanzovo Fernandes, and all authors commented on previous versions of the manuscript. All authors read and approved the final manuscript.

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Correspondence to Luiz F. A. Ferrão.

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This paper belongs to Topical Collection XXI - Brazilian Symposium of Theoretical Chemistry (SBQT2021)

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Fonseca, G.V., Fernandes, G.F.S., Machado, F.B.C. et al. Electronic structure and physicochemical properties of the metal and semimetal oxide nanoclusters. J Mol Model 28, 307 (2022). https://doi.org/10.1007/s00894-022-05308-3

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