Study on Structural Evolution, Thermochemistry and Electron Affinity of Neutral, Mono- and Di-Anionic Zirconium-Doped Silicon Clusters ZrSi<i><sub>n</sub></i><sup>0/-/2-</sup> (<i>n</i> = 6–16)

Study on Structural Evolution, Thermochemistry and Electron Affinity of Neutral, Mono- and Di-Anionic Zirconium-Doped Silicon Clusters ZrSi<i><sub>n</sub></i><sup>0/-/2-</sup> (<i>n</i> = 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<i><sub>n</sub></i><sup>0/-/2-</sup> (<i>n</i> = 6&#8722;16) by employing the ABCluster global search method combi...

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Bibliographic Details
Main Authors: Caixia Dong, Limin Han, Jucai Yang, Lin Cheng
Format: Article
Language:English
Published: MDPI AG 2019-06-01
Series:International Journal of Molecular Sciences
Subjects:
the most stable neutral and Zintl anionic Zr-doped silicon clusters
structural evolution patterns
simulated photoelectron spectroscopy
stability
HOMO-LUMO gap
Online Access:https://www.mdpi.com/1422-0067/20/12/2933

Internet

https://www.mdpi.com/1422-0067/20/12/2933

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