Density functional study to investigate the ability of (zns)n (n = 1-12) clusters removing hg0, hgcl, and hgcl2 via electron localization function and non-covalent interactions analyses

HIGHLIGHTS

• who: Zhimei Tian and collaborators from the School of Chemistry and Materials Engineering, Fuyang Normal University, Fuyang, China have published the research work: Density Functional Study to Investigate the Ability of (ZnS)n (n = 1-12) Clusters Removing Hg0, HgCl, and HgCl2 via Electron Localization Function and Non-Covalent Interactions Analyses, in the Journal: Molecules 2023, 1214 of 26/01/2023
• what: Hg0 is able to be physisorbed on (ZnS)n (n=1-12) clusters with adsorption energy in the range from -13.33 to -4.04 kcal/mol.
• how: In this study . . .
  

   

  

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