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Properties of transition metal doped cadmium sulfide hexamers and dodecamers.
  • Stefano Poggio
Stefano Poggio

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Abstract

[*]StefanoPoggio[*]JonathanKing[*]JosephBelBruno\affil[*]DepartmentofChemistry,DartmouthCollege,Hanover,NH03755,USA.Email:[email protected] The electronic and geometrical properties of endohedrally and substitutionally doped Cd\({}_{6}\)S\({}_{6}\) and Cd\({}_{12}\)S\({}_{12}\) clusters were analyzed by means of Density Functional Theory. The results are compared to those of ZnS clusters of the same size. There is a clear correlation between CdS and ZnS when doped with the same element due to the chemical interaction between the dopant and its host. This is particularly evident from endohedrally doped Cd\({}_{6}\)S\({}_{6}\). The change in properties across the 3d series in doped CdS clusters is not as great as in ZnS clusters. Substitutional doping has been found to be energetically more favorable than endohedral doping.