Geometries, electronic structures, and bonding properties of endohedral Group-14 Zintl clusters TM@E<sub>10</sub> (TM = Fe, Co, Ni; E = Ge, Sn, Pb).

Liu, Dong; Xu, Song; Pei, Gerui; Xu, Jianzhi; Zhao, Xintian; Kong, Chuncai; Yang, Zhimao; Yang, Tao

Geometries, electronic structures, and bonding properties of endohedral Group-14 Zintl clusters TM@E₁₀ (TM = Fe, Co, Ni; E = Ge, Sn, Pb).

Liu, Dong; Xu, Song; Pei, Gerui; Xu, Jianzhi; Zhao, Xintian; Kong, Chuncai; Yang, Zhimao; Yang, Tao.

Afiliação

Liu D; MOE Key Laboratory for Non-Equilibrium Synthesis and Modulation of Condensed Matter, School of Physics, Xi'an Jiaotong University, Xi'an, China.
Xu S; MOE Key Laboratory for Non-Equilibrium Synthesis and Modulation of Condensed Matter, School of Physics, Xi'an Jiaotong University, Xi'an, China.
Pei G; MOE Key Laboratory for Non-Equilibrium Synthesis and Modulation of Condensed Matter, School of Physics, Xi'an Jiaotong University, Xi'an, China.
Xu J; MOE Key Laboratory for Non-Equilibrium Synthesis and Modulation of Condensed Matter, School of Physics, Xi'an Jiaotong University, Xi'an, China.
Zhao X; MOE Key Laboratory for Non-Equilibrium Synthesis and Modulation of Condensed Matter, School of Physics, Xi'an Jiaotong University, Xi'an, China.
Kong C; MOE Key Laboratory for Non-Equilibrium Synthesis and Modulation of Condensed Matter, School of Physics, Xi'an Jiaotong University, Xi'an, China.
Yang Z; MOE Key Laboratory for Non-Equilibrium Synthesis and Modulation of Condensed Matter, School of Physics, Xi'an Jiaotong University, Xi'an, China.
Yang T; MOE Key Laboratory for Non-Equilibrium Synthesis and Modulation of Condensed Matter, School of Physics, Xi'an Jiaotong University, Xi'an, China.

J Comput Chem ; 43(12): 828-838, 2022 May 05.

Article em En | MEDLINE | ID: mdl-35332548

Palavras-chave

Group-14 elements; Zintl Cluster; chemical bonding; density functional theory calculations; electronic structures

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Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Idioma: En Revista: J Comput Chem Assunto da revista: QUIMICA Ano de publicação: 2022 Tipo de documento: Article País de afiliação: China País de publicação: Estados Unidos

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