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Title: 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 wu{sup ¨}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.
Authors:
;  [1] ;  [2] ;  [3]
  1. Department of Physics, Florida A and M University, Tallahassee, Florida 32307 (United States)
  2. School of Environment, Florida A and M University, Tallahassee, Florida 32307 (United States)
  3. Department of Physics, Brown University, Providence, Rhode Island 02912 (United States)
Publication Date:
OSTI Identifier:
22305965
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Applied Physics; Journal Volume: 116; Journal Issue: 10; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Publisher:
American Institute of Physics (AIP)
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; ARSENIC SELENIDES; ATOMS; CADMIUM SELENIDES; ELECTRICAL PROPERTIES; MICROSTRUCTURE; NANOSTRUCTURES; RELAXATION; SURFACES; SYNTHESIS