LAUSR

Abstract Reactions at the molecular and nanoscale for the formation of ZnCdS wurtzoids are calculated and compared to the experiment. The related electronic and vibrational properties that relate to the variation of the compound constituents are discussed. The change of the energy gap is mostly due to the variation of the highest occupied molecular orbital (HOMO) energy level. The vibrational longitudinal optical mode values of ZnCdS is not entirely confined between CdS and ZnS limits because of the ZnS surface activity. Gibbs and enthalpy of formation of ZnCdS wurtzoids are less than their bulk values because of molecular and nano-size surface effects. The entropy and heat capacity show a high pairing effect in which even number of Zn atoms has higher absolute entropy values and lower heat capacity. The natural bond orbital analysis shows that most of the properties mentioned above are due to relative inertness of Cd with respect to the Zn atom.