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Title: 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:
ORCiD logo [1];  [2]; ORCiD logo [3]
  1. Virginia Commonwealth Univ., Richmond, VA (United States)
  2. Louisiana Tech Univ., Ruston, LA (United States)
  3. Florida A & M University, Tallahassee, FL (United States)
Publication Date:
Research Org.:
Lawrence Berkeley National Laboratory (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. doi: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. doi: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}
}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record

Citation Metrics:
Cited by: 3 works
Citation information provided by
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Figures / Tables:

Table 1 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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