Lim, E; Kuznetsov, AE; Beratan, DN, *Effects of S-containing ligands on the structure and electronic properties of Cd *_{n}Se _{n}/Cd _{n}Te _{n} nanoparticles (n = 3, 4, 6, and 9),
Chemical Physics, vol. 407
(2012),
pp. 97-109 [doi] .
**Abstract:**

*To understand ligand capping effects on the structure and electronic properties of Cd nX n (X = Se, Te; n = 3, 4, 6, and 9) species, we performed density functional theory studies of SCH 2COOH-, SCH 2CH 2CO 2H-, and SCH 2CH 2NH 2-capped nanoparticles. Cd nX n capping with all three capping groups was found to produce significant NP distortions. All three ligands destabilize the NP HOMOs and either stabilize or destabilize their LUMOs, leading to closure of the HOMO/LUMO gaps for all of the capped species, because the HOMO destabilization effect is generally large than the LUMO destabilization effect. The calculated absorption spectra of bare and capped NPs, exemplified by Cd nX n with n = 4 and 6, show that all capping groups cause noticeable red shifts for n = 4 and mostly blue shifts for n = 6. © 2012 Elsevier B.V. All rights reserved.*