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- W2247498551 abstract "Relationships between structures and properties (energy gaps, vertical ionization potentials (IPv), vertical electron affinities (EAv), and ligand binding energies) in small capped CdSe/CdTe nanoparticles (NPs) are poorly understood. We have performed the first systematic density functional theory (DFT) (B3LYP/Lanl2dz) study of the structural (geometries and ligand binding energies) and electronic (HOMO/LUMO energy gaps, IPsv, and EAsv) properties of CdnSen/CdnTen NPs (n = 6, 9), both bare and capped with NH3, SCH3, and OPH3 ligands. NH3 and OPH3 ligands cause HOMO/LUMO energy destabilization in capped NPs, more pronounced for the LUMOs than for the HOMOs. Orbital destabilization drastically reduces both the IPv and EAv of the NPs compared with the bare species. For SCH3-capped Cd6X6 NPs, formation of expanded structures was found to be preferable to crystal-like structures. SCH3 groups cause destabilization of the HOMOs of the capped NPs and stabilization of their LUMOs, which indicates a reduction of th..." @default.
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- W2247498551 date "2012-02-29" @default.
- W2247498551 modified "2023-09-28" @default.
- W2247498551 title "Structural and electronic properties of bare and capped CdnSen/CdnTen nanoparticles (n = 6, 9)" @default.
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