Optimal packing size of non-ligated CdSe nanoclusters for microstructure synthesis

Structural and electrostatic properties of nanoclusters of CdSe of diameter 1-2 nm are studied with first principle calculations to determine the optimal size for synthesizing microstructures. Based on robustness of the core structure, i.e., the retention of tetrahedral geometry, hexagonal ring structure, and overall wurtzite structure to surface relaxations, we conclude that nanoclusters of similar to 2 nm diameter are the best candidates to form a dense microstructure with minimal interstitial space. Se-terminated surfaces retain a zigzag structure as Se atoms are pulled out and Cd atoms are pulled in due to relaxation, therefore, are best suited for inter-nanocluster formations. (C) 2014 AIP Publishing LLC.