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Ab initio calculations of cadmium chalcogenide nanoclusters with terminatinggroups (H, O, N, and C atoms bound to the surface sulfur) are considered as asimulation for the species produced in typical synthesis of bio-conjugates withluminescent quantum dots. The approaches based on the Hartree-Fock (HF) methodand density functional theory (DFT) are used assuming geometry optimizationkeeping the tetrahedral symmetry. The geometry and electronic structure of CdX(X=S, Se, Te) clusters with size up to Cd17 (HF) and Cd4 (DFT) bound withhydrogen and -OH, -NH2, -CH3, and -CH2CH3 groups are calculated and the effectsof the terminating groups upon core clusters are discussed.

A Quantum-Chemical Simulation of the Cadmium Chalcogenide Clusters Terminated with Hydrogen and Simple Functional Groups