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Extent of Spin Contamination Errors in DFT/Plane-wave Calculation of Surfaces: A Case of Au Atom Aggregation on a MgO Surface.
Tada, Kohei; Maruyama, Tomohiro; Koga, Hiroaki; Okumura, Mitsutaka; Tanaka, Shingo.
Afiliação
  • Tada K; Research Institute of Electrochemical Energy, National Institute of Advanced Industrial Science and Technology (AIST), 1-8-31, Midorigaoka, Ikeda, Osaka 563-8577, Japan. k-tada@aist.go.jp.
  • Maruyama T; Department of Chemistry, Graduate School of Science, Osaka University, 1-1, Machikaneyama, Toyonaka, Osaka 560-0043, Japan. maruyamat16@chem.sci.osaka-u.ac.jp.
  • Koga H; Elements Strategy Initiative for Catalysts and Batteries (ESICB), Kyoto University, 1-30 Goryo Ohara, Nishikyo, Kyoto 615-8245, Japan. koga.hiroaki.6u@kyoto-u.ac.jp.
  • Okumura M; Department of Chemistry, Graduate School of Science, Osaka University, 1-1, Machikaneyama, Toyonaka, Osaka 560-0043, Japan. ok@chem.sci.osaka-u.ac.jp.
  • Tanaka S; Elements Strategy Initiative for Catalysts and Batteries (ESICB), Kyoto University, 1-30 Goryo Ohara, Nishikyo, Kyoto 615-8245, Japan. ok@chem.sci.osaka-u.ac.jp.
Molecules ; 24(3)2019 Jan 30.
Article em En | MEDLINE | ID: mdl-30704148
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Texto completo: 1 Base de dados: MEDLINE Assunto principal: Teoria da Densidade Funcional / Ouro / Óxido de Magnésio / Modelos Químicos Idioma: En Ano de publicação: 2019 Tipo de documento: Article
Texto completo
Imprimir
XML
PubMed Links
Buscar no Google

Texto completo: 1 Base de dados: MEDLINE Assunto principal: Teoria da Densidade Funcional / Ouro / Óxido de Magnésio / Modelos Químicos Idioma: En Ano de publicação: 2019 Tipo de documento: Article