Optimal packing size of non-ligated CdSe nanoclusters for microstructure synthesis
Abstract
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 wu¨rtzite structure to surface relaxations, we conclude that nanoclusters of ∼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.
Document Details
- Document Type
- Pub Defense Publication
- Publication Date
- Sep 08, 2014
- Source ID
- 10.1063/1.4892175
Entities
People
- Anteneh G. Tefera
- Elijah Johnson
- James Dickerson
- Mogus D. Mochena
Organizations
- Army Research Office
- Brown University
- Florida A&M University