کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
1529887 1511992 2010 5 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Towards a quantum-chemical simulation of the cadmium chalcogenide nanoclusters linked with biomolecules: An effect of terminating group upon the core geometry
موضوعات مرتبط
مهندسی و علوم پایه مهندسی مواد مواد الکترونیکی، نوری و مغناطیسی
پیش نمایش صفحه اول مقاله
Towards a quantum-chemical simulation of the cadmium chalcogenide nanoclusters linked with biomolecules: An effect of terminating group upon the core geometry
چکیده انگلیسی

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 Hartree–Fock (HF) method and density functional theory (DFT) are used assuming geometry optimization keeping the tetrahedral symmetry of cadmium chalcogenide cores. 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.

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Materials Science and Engineering: B - Volume 169, Issues 1–3, 25 May 2010, Pages 73–77
نویسندگان
,