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Chemical bonding and electronic properties along Group 13 metal oxides

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The present work provides a systematic theoretical analysis of the nature of the chemical bond in Al 2 O 3, Ga 2 O 3 ,and In2O3 group 13 cubic crystal structure metal oxides. The influence of the functional in the resulting band gap is assessed. The topological analysis of the electron density provides unambiguous information about the degree of ionicity along the group which is linearly correlated with the band gap values and with the cost of forming a single oxygen vacancy. Overall, this study offers a comprehensive insight into the electronic structure of metal oxides and their interrelations. This will help researchers to harness information effectively, boosting the development of novel metal oxide catalysts or innovative methodologies for their preparation.

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Journal of Molecular Modeling, 2024, vol. 30, p. 161

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Articles publicats en revistes (Ciència dels Materials i Química Física)

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Chemical bonding and electronic properties along Group 13 metal oxides