2009/12/11 by В. С. Гурин, V. S. Gurin, Gurin, V. S.
Engineering · Materials Science · Physics and Astronomy · #Chalcogenide Semiconductor Thin Films #FOS: Physical sciences #Mesoscale and Nanoscale Physics (cond-mat.mes-hall) #Nanocluster Synthesis and Applications #Quantum Dots Synthesis And Properties #cond-mat.mes-hall
paper · pdf · doi:10.48550/arxiv.0912.2177
11 pages incl. 2 figures
arxiv created 2009/12/11 · openalex publication_date 2009/12/11 · arxiv updated 2010/01/07 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28
Ab initio calculations of cadmium chalcogenide nanoclusters with terminating groups (H, O, N, and C atoms bound to the surface sulfur) are considered as a simulation for the species produced in typical synthesis of bio-conjugates with luminescent quantum dots. The approaches based on the Hartree-Fock (HF) method and density functional theory (DFT) are used assuming geometry optimization keeping 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 with hydrogen and -OH, -NH2, -CH3, and -CH2CH3 groups are calculated and the effects of the terminating groups upon core clusters are discussed.