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Density Functional Study to Investigate the Ability of (ZnS)(n) (n = 1–12) Clusters Removing Hg(0), HgCl, and HgCl(2) via Electron Localization Function and Non−Covalent Interactions Analyses
In this study, the density functional theory is used to study the ability of (ZnS)(n) clusters to remove Hg(0), HgCl, and HgCl(2) and reveals that they can be absorbed on (ZnS)(n) clusters. According to electron localization function (ELF) and non−covalent interactions (NCI) analyses, the adsorption...
| Autores principales: | , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
MDPI
2023
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9919409/ https://www.ncbi.nlm.nih.gov/pubmed/36770880 http://dx.doi.org/10.3390/molecules28031214 |