Pathways of Growth of CdSe Nanocrystals from Nucleant (CdSe) 34 Clusters
Abstract
The first steps in the growth of quantum platelets from the wurtzite-type (CdSe)34 clusters are simulated using density functional theory with the generalized gradient approximation. The nucleant (CdSe)34 cluster has been chosen for simulations because it has experimentally been discovered to be a magic-size nucleant for the low-temperature growth of CdSe quantum platelets. According to the results of our calculations, the growth is anisotropic and favors the (0001) direction, which is consistent with the experimental findings. We discover that growth in other directions lowers the symmetry of the resulting clusters and that the asymmetrical positioning of rhombic defects causes the growing platelet to bend due to the surface strain, which appears to be the limiting factor of growth. An alternative pathway to quantum platelet growth could proceed via the decomposition of (CdSe)34 to (CdSe)13 in electron-donating media, which was found to be thermodynamically favorable. Side product (CdSe)21 generated in this process is capable of growing via hexagonal stacking as well as propagating as a nanotube.
- Authors:
-
[1];
[3]
- Virginia Commonwealth Univ., Richmond, VA (United States)
- Louisiana Tech Univ., Ruston, LA (United States)
- Florida A & M University, Tallahassee, FL (United States)
- Publication Date:
- Research Org.:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC)
- Sponsoring Org.:
- USDOE Office of Science (SC); National Science Foundation (NSF)
- OSTI Identifier:
- 1483796
- Grant/Contract Number:
- AC02-05CH11231
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Journal of Physical Chemistry. C
- Additional Journal Information:
- Journal Volume: 122; Journal Issue: 5; Journal ID: ISSN 1932-7447
- Publisher:
- American Chemical Society
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
Citation Formats
Gutsev, Lavrenty G., Ramachandran, Bala R., and Gutsev, Gennady L.. Pathways of Growth of CdSe Nanocrystals from Nucleant (CdSe) 34 Clusters. United States: N. p., 2018.
Web. doi:10.1021/acs.jpcc.7b12716.
Gutsev, Lavrenty G., Ramachandran, Bala R., & Gutsev, Gennady L.. Pathways of Growth of CdSe Nanocrystals from Nucleant (CdSe) 34 Clusters. United States. https://doi.org/10.1021/acs.jpcc.7b12716
Gutsev, Lavrenty G., Ramachandran, Bala R., and Gutsev, Gennady L.. Tue .
"Pathways of Growth of CdSe Nanocrystals from Nucleant (CdSe) 34 Clusters". United States. https://doi.org/10.1021/acs.jpcc.7b12716. https://www.osti.gov/servlets/purl/1483796.
@article{osti_1483796,
title = {Pathways of Growth of CdSe Nanocrystals from Nucleant (CdSe) 34 Clusters},
author = {Gutsev, Lavrenty G. and Ramachandran, Bala R. and Gutsev, Gennady L.},
abstractNote = {The first steps in the growth of quantum platelets from the wurtzite-type (CdSe)34 clusters are simulated using density functional theory with the generalized gradient approximation. The nucleant (CdSe)34 cluster has been chosen for simulations because it has experimentally been discovered to be a magic-size nucleant for the low-temperature growth of CdSe quantum platelets. According to the results of our calculations, the growth is anisotropic and favors the (0001) direction, which is consistent with the experimental findings. We discover that growth in other directions lowers the symmetry of the resulting clusters and that the asymmetrical positioning of rhombic defects causes the growing platelet to bend due to the surface strain, which appears to be the limiting factor of growth. An alternative pathway to quantum platelet growth could proceed via the decomposition of (CdSe)34 to (CdSe)13 in electron-donating media, which was found to be thermodynamically favorable. Side product (CdSe)21 generated in this process is capable of growing via hexagonal stacking as well as propagating as a nanotube.},
doi = {10.1021/acs.jpcc.7b12716},
journal = {Journal of Physical Chemistry. C},
number = 5,
volume = 122,
place = {United States},
year = {2018},
month = {1}
}
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Figures / Tables:
Table 1: Comparison of the Results of Computations on the Separation of 1Σ+ and 3$Π$ States of the CdSe Monomer Performed with Basis sets of Increasing Size.
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Figures/Tables have been extracted from DOE-funded journal article accepted manuscripts.