Adsorption Study of a Water Molecule on Vacancy-Defected Nonpolar CdS Surfaces.

ABSTRACT: A detailed understanding of the water-semiconductor interface is of major importance for elucidating the molecular interactions at the photocatalyst's surface. Here, we studied the effect of vacancy defects on the adsorption of a water molecule on the (101̅0) and (112̅0) CdS surfaces, using spin-polarized density functional theory. We observed that the local spin polarization did not persist for most of the cationic vacancies on the surfaces, unlike in bulk, owing to surface reconstructions caused by displaced S atoms. This result suggests that cationic vacancies on these surfaces may not be the leading cause of the experimentally observed magnetism in CdS nanostructures. The surface vacancies are predominantly nonmagnetic except for one case, where a magnetic cationic vacancy is relativel

SUBMITTER: Gupta SS 

PROVIDER: S-EPMC5438193 | biostudies-literature | 2017 May

REPOSITORIES: biostudies-literature