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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)

We have carried out a global search of systematic isomers for the lowest energy of neutral and Zintl anionic Zr-doped Si clusters ZrSi(n)(0/-/2-) (n = 6–16) by employing the ABCluster global search method combined with the mPW2PLYP double-hybrid density functional. In terms of the evaluated energies...

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Detalles Bibliográficos
Autores principales:	Dong, Caixia, Han, Limin, Yang, Jucai, Cheng, Lin
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	MDPI 2019
Materias:	Article
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6627843/ https://www.ncbi.nlm.nih.gov/pubmed/31208072 http://dx.doi.org/10.3390/ijms20122933

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