Effects of oxidative adsorbates and cluster formation on the electronic structure of nanodiamonds.

Kirschbaum, Thorren; Petit, Tristan; Dzubiella, Joachim; Bande, Annika

Kirschbaum, Thorren; Petit, Tristan; Dzubiella, Joachim; Bande, Annika.

Afiliação

Kirschbaum T; Simulation of Energy Materials, Helmholtz-Zentrum Berlin für Materialien und Energie GmbH, Berlin, Germany.
Petit T; Artificial Intelligence for the Sciences, FB Mathematik und Informatik, Freie Universität Berlin, Berlin, Germany.
Dzubiella J; Nanoscale Solid-Liquid Interfaces, Helmholtz-Zentrum Berlin für Materialien und Energie GmbH, Berlin, Germany.
Bande A; Simulation of Energy Materials, Helmholtz-Zentrum Berlin für Materialien und Energie GmbH, Berlin, Germany.

J Comput Chem ; 43(13): 923-929, 2022 May 15.

Article em En | MEDLINE | ID: mdl-35322429

Palavras-chave

DFT; clusters; molecular modeling; nanodiamonds; transfer doping

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Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Tipo de estudo: Prognostic_studies Idioma: En Revista: J Comput Chem Ano de publicação: 2022 Tipo de documento: Article

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