Relativistic DFT Calculations of Cadmium and Selenium Solid-State NMR Spectra of CdSe Nanocrystal Surfaces.

ABSTRACT: Solid-state NMR spectra have been used to probe the structure of CdSe nanocrystals and propose detailed models of their surface structures. Density functional theory (DFT)-optimized cluster models that represent probable molecular structures of carboxylate-coordinated surface sites have been proposed. However, to the best of our knowledge, ¹¹³Cd and ⁷⁷Se chemical shifts have not been calculated for these surface models. We performed relativistic DFT calculations of cadmium and selenium magnetic shielding tensors on model compounds with previously measured solid-state NMR spectra with (i) the four-component Dirac-Kohn-Sham (DKS) Hamiltonian and (ii) the scalar and (iii) spin-orbit levels within the ZORA Hamiltonian. Molecular clusters with Cd and Se sites in varying bo

SUBMITTER: Biswas R 

PROVIDER: S-EPMC10666156 | biostudies-literature | 2023 Nov

REPOSITORIES: biostudies-literature