Theoretical study of the binding of ligands to zinc sulfide nanoparticles

by Turner, Mark O.; Pulay, Peter

Nanoparticles composed of II-VI semiconductors, for instance zinc sulfide and selenide, are only stable if their surfaces are protected by ligands. The ligands are mostly hydrocarbon chains with a functional group, mostly carboxyl or thiol. However, the detailed mechanism of the binding of these ligands to the nanoparticle is unknown. The present calcns. explore possible binding configurations of ligands to ZnS nanoparticles with wurtzite structure, using d. functional theory.