Relevance of Dispersion and the Electronic Spin in the DFT + U Approach for the Description of Pristine and Defective TiO(2) Anatase

[Image: see text] A density functional theory + U systematic theoretical study was performed on the geometry, electronic structure, and energies of properties relevant for the chemical reactivity of TiO(2) anatase. The effects of D3(BJ) dispersion correction and the Hubbard U value over the energies...

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Detalles Bibliográficos
Autores principales: Torres, Ana E., Rodríguez-Pineda, Janatan, Zanella, Rodolfo
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2021
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8444202/
https://www.ncbi.nlm.nih.gov/pubmed/34549118
http://dx.doi.org/10.1021/acsomega.1c02761

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8444202/
https://www.ncbi.nlm.nih.gov/pubmed/34549118
http://dx.doi.org/10.1021/acsomega.1c02761

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