Study on Structural Evolution, Thermochemistry and Electron Affinity of Neutral, Mono- and Di-Anionic Zirconium-Doped Silicon Clusters ZrSin0/-/2- (n = 6-16).

Dong, Caixia; Han, Limin; Yang, Jucai; Cheng, Lin

Study on Structural Evolution, Thermochemistry and Electron Affinity of Neutral, Mono- and Di-Anionic Zirconium-Doped Silicon Clusters ZrSi_n^0/-/2- (n = 6-16).

Dong, Caixia; Han, Limin; Yang, Jucai; Cheng, Lin.

Afiliação

Dong C; Inner Mongolia Key Laboratory of Theoretical and Computational Chemistry Simulation, School of Chemical Engineering, Inner Mongolia University of Technology, Hohhot 010051, China. Dongcx201011@163.com.
Han L; School of Mining and Technology, Inner Mongolia University of Technology, Hohhot 010051, China. Dongcx201011@163.com.
Yang J; Inner Mongolia Key Laboratory of Theoretical and Computational Chemistry Simulation, School of Chemical Engineering, Inner Mongolia University of Technology, Hohhot 010051, China. hanlimin@imut.edu.cn.
Cheng L; Inner Mongolia Key Laboratory of Theoretical and Computational Chemistry Simulation, School of Chemical Engineering, Inner Mongolia University of Technology, Hohhot 010051, China. yangjc@imut.edu.cn.

Int J Mol Sci ; 20(12)2019 Jun 15.

Article em En | MEDLINE | ID: mdl-31208072

Assuntos

Modelos Teóricos; Estrutura Molecular; Silicatos/química; Compostos de Zinco/química; Zircônio/química; Espectroscopia Fotoeletrônica

Palavras-chave

HOMO-LUMO gap; simulated photoelectron spectroscopy; stability; structural evolution patterns; the most stable neutral and Zintl anionic Zr-doped silicon clusters

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Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Assunto principal: Zircônio / Estrutura Molecular / Compostos de Zinco / Silicatos / Modelos Teóricos Idioma: En Revista: Int J Mol Sci Ano de publicação: 2019 Tipo de documento: Article País de afiliação: China

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