{"database":"biostudies-literature","file_versions":[],"scores":null,"additional":{"omics_type":["Unknown"],"volume":["8(12)"],"submitter":["Fenoll DA"],"pubmed_abstract":["Cadmium selenide nanomaterials are very important materials in photonics, catalysis, and biomedical applications due to their optical properties that can be tuned through size, shape, and surface passivation. In this report, static and ab initio molecular dynamics density functional theory (DFT) simulations are used to characterize the effect of ligand adsorption on the electronic properties of the (110) surface of zinc blende and wurtzite CdSe and a (CdSe)<sub>33</sub> nanoparticle. Adsorption energies depend on ligand surface coverage and result from a balance between chemical affinity and ligand-surface and ligand-ligand dispersive interactions. In addition, while little structural reorganization occurs upon slab formation, Cd···Cd distances become shorter and the Se-Cd-Se angles become"],"journal":["ACS omega"],"pagination":["11467-11478"],"full_dataset_link":["https://www.ebi.ac.uk/biostudies/studies/S-EPMC10061629"],"repository":["biostudies-literature"],"pubmed_title":["Influence of Capping Ligands, Solvent, and Thermal Effects on CdSe Quantum Dot Optical Properties by DFT Calculations."],"pmcid":["PMC10061629"],"pubmed_authors":["Sodupe M","Fenoll DA","Solans-Monfort X"],"additional_accession":[]},"is_claimable":false,"name":"Influence of Capping Ligands, Solvent, and Thermal Effects on CdSe Quantum Dot Optical Properties by DFT Calculations.","description":"Cadmium selenide nanomaterials are very important materials in photonics, catalysis, and biomedical applications due to their optical properties that can be tuned through size, shape, and surface passivation. In this report, static and ab initio molecular dynamics density functional theory (DFT) simulations are used to characterize the effect of ligand adsorption on the electronic properties of the (110) surface of zinc blende and wurtzite CdSe and a (CdSe)<sub>33</sub> nanoparticle. Adsorption energies depend on ligand surface coverage and result from a balance between chemical affinity and ligand-surface and ligand-ligand dispersive interactions. In addition, while little structural reorganization occurs upon slab formation, Cd···Cd distances become shorter and the Se-Cd-Se angles become","dates":{"release":"2023-01-01T00:00:00Z","publication":"2023 Mar","modification":"2025-04-05T13:22:25.676Z","creation":"2025-04-05T13:22:25.676Z"},"accession":"S-EPMC10061629","cross_references":{"pubmed":["37008094"],"doi":["10.1021/acsomega.3c00324"]}}