Effects of S-containing ligands on the structure and electronic properties of CdnSen/CdnTen nanoparticles (n = 3, 4, 6, and 9)

► DFT studies of SCH2COOH-, SCH2CH2CO2H-, and SCH2CH2NH2-capped small NPs performed. ► Significant structural distortions of NP core occur. ► Bridge formation, carboxyl oxygen coordination, and hydrogen bonds are the sources of distortion. ► All three ligands destabilize the NP HOMOs and either stabilize or destabilize their LUMOs. ► All capping groups cause noticeable red shifts for n = 4 and mostly blue shifts for n = 6.