First Principles Calculations on the Stoichiometric and Defective (101) Anatase Surface and Upon Hydrogen and H<sub>2</sub>Pc Adsorption: The Influence of Electronic Exchange and Correlation and of Basis Set Approximations.

Martínez-Casado, Ruth; Todorovic, Milica; Mallia, Giuseppe; Harrison, Nicholas M; Pérez, Rubén

First Principles Calculations on the Stoichiometric and Defective (101) Anatase Surface and Upon Hydrogen and H₂Pc Adsorption: The Influence of Electronic Exchange and Correlation and of Basis Set Approximations.

Martínez-Casado, Ruth; Todorovic, Milica; Mallia, Giuseppe; Harrison, Nicholas M; Pérez, Rubén.

Afiliação

Martínez-Casado R; Departamento de Física de Materiales, Universidad Complutense de Madrid, Madrid, Spain.
Todorovic M; Departamento de Física Teórica de la Materia Condensada, Universidad Autónoma de Madrid, Madrid, Spain.
Mallia G; Department of Applied Physics, Aalto University, Espoo, Finland.
Harrison NM; Department of Chemistry, Imperial College London, White City, London, United Kingdom.
Pérez R; Department of Chemistry, Imperial College London, White City, London, United Kingdom.

Front Chem ; 7: 220, 2019.

Article em En | MEDLINE | ID: mdl-31106189

Palavras-chave

anatase; defects; density functional theory; hybrid functionals; oxides; phthalocyanine

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Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Tipo de estudo: Prognostic_studies Idioma: En Ano de publicação: 2019 Tipo de documento: Article

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Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Tipo de estudo: Prognostic_studies Idioma: En Ano de publicação: 2019 Tipo de documento: Article