Electronic Structure and Lithium Diffusion in LiAl<sub>2</sub>(OH)<sub>6</sub>Cl Studied by First Principle Calculations.

Zhang, Yueping; Cheng, Xiyue; Wu, Chen; Köhler, Jürgen; Deng, Shuiquan

Electronic Structure and Lithium Diffusion in LiAl₂(OH)₆Cl Studied by First Principle Calculations.

Zhang, Yueping; Cheng, Xiyue; Wu, Chen; Köhler, Jürgen; Deng, Shuiquan.

Afiliação

Zhang Y; State Key Laboratory of Structural Chemistry, Fujian Institute of Research on the Structure of Matter (FJIRSM) Chinese Academy of Sciences (CAS), Fuzhou 350002, China.
Cheng X; State Key Laboratory of Structural Chemistry, Fujian Institute of Research on the Structure of Matter (FJIRSM) Chinese Academy of Sciences (CAS), Fuzhou 350002, China.
Wu C; State Key Laboratory of Structural Chemistry, Fujian Institute of Research on the Structure of Matter (FJIRSM) Chinese Academy of Sciences (CAS), Fuzhou 350002, China.
Köhler J; State Key Laboratory of Structural Chemistry, Fujian Institute of Research on the Structure of Matter (FJIRSM) Chinese Academy of Sciences (CAS), Fuzhou 350002, China.
Deng S; Max-Planck-Institute for Solid State Research, Heisenbergstr. 1, D-70569 Stuttgart, Germany.

Molecules ; 24(14)2019 Jul 23.

Article em En | MEDLINE | ID: mdl-31340539

Assuntos

Compostos de Alumínio/química; Hidróxidos/química; Compostos de Lítio/química; Cristalização; Difusão; Simulação de Dinâmica Molecular; Teoria Quântica; Temperatura; Água/química

Palavras-chave

LiAl2(OH)6Cl; ab initio molecular dynamics (AIMD) simulations; layered double hydroxides; superionic conductor

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Texto completo: 1 Bases de dados: MEDLINE Assunto principal: Compostos de Lítio / Compostos de Alumínio / Hidróxidos Idioma: En Revista: Molecules Assunto da revista: BIOLOGIA Ano de publicação: 2019 Tipo de documento: Article País de afiliação: China

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