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

Journal Article · Sun Sep 14 00:00:00 EDT 2014 · Journal of Applied Physics

DOI:https://doi.org/10.1063/1.4892175· OSTI ID:22305965

Tefera, Anteneh G.; Mochena, Mogus D. ^[1]; Johnson, Elijah ^[2]; Dickerson, James ^[3]

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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)

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.

• OSTI ID: 22305965
• Journal Information: Journal of Applied Physics, Vol. 116, Issue 10; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); ISSN 0021-8979
• Publisher: American Institute of Physics (AIP)
• Country of Publication: United States
• Language: English

Related Subjects

75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY
ARSENIC SELENIDES
ATOMS
CADMIUM SELENIDES
ELECTRICAL PROPERTIES
MICROSTRUCTURE
NANOSTRUCTURES
RELAXATION
SURFACES
SYNTHESIS