Pathways of Growth of CdSe Nanocrystals from Nucleant (CdSe) 34 Clusters

Gutsev, Lavrenty G.; Ramachandran, Bala R.; Gutsev, Gennady L.

doi:10.1021/acs.jpcc.7b12716

Title: Pathways of Growth of CdSe Nanocrystals from Nucleant (CdSe) ₃₄ Clusters

Journal Article · 30 January 2018 · Journal of Physical Chemistry. C

DOI: https://doi.org/10.1021/acs.jpcc.7b12716 · OSTI ID:1483796

^[1]; Ramachandran, Bala R. ^[2];

^[3]

Virginia Commonwealth Univ., Richmond, VA (United States)
Louisiana Tech Univ., Ruston, LA (United States)
Florida A & M University, Tallahassee, FL (United States)

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.

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Research Organization:: Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC)

Sponsoring Organization:: USDOE Office of Science (SC); National Science Foundation (NSF)

Grant/Contract Number:: AC02-05CH11231

OSTI ID:: 1483796

Journal Information:: Journal of Physical Chemistry. C, Vol. 122, Issue 5; ISSN 1932-7447

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 8 works

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