Surface modification of cds nanoparticles with mos42: a case study of nanoparticle-modifier electronic interaction

摘要: Modification with thiomolybdate results in the attachment of spatially separated MoS42- groups to surface CdS. This produces red shift excitonic absorption and emission bands splitting trapped band. Because spatial gap between molecules modifying layer, interaction individual modifier CdS core must be considered. was accomplished by using density functional theory (DFT) description a MoS42-−CdS model cluster. Geometry, dipole moment, localization calculated molecular orbitals allow for consistent optical effects observed thiomolybdate-modified nanoparticles, such as adsorption bands, enhancement emission, A good agreement DFT experimental FTIR spectra has been obtained.