Ab Initio Study on Atomic Structures and Physical Properties of CdSe Quantum Nanodots

摘要

The report covers simulation studies on important physical and chemical properties of CdSe quantum nanodots. Optical absorption spectra were obtained for CdSe quantum dots, with magic number ((CdSe)13, (CdSe)19, (CdSe)33 and (CdSe)34). Effects of organic ligand binding on the stability of CdSe as well as CdSe/ZnS nanoparticles with both crystalline and fullerene-like structures were also examined. Also predicted and documented were the AIIBVI (AII=Cd, Zn; BVI=S, Se, Te) structures with same basic design feature evident in current systems namely core and shell (cage) as in the case of (CdSe)13 and (CdSe)34. In related work, structure and electronic properties of ZnO clusters with specific composition identified by mass spectrometry were examined.