On the formation enthalpies and bandgaps of linear, cyclic and cubic neutral sodium chloride clusters (NaCl)ₙ, n = 2, 3, 4, 5, 6, 10

Article

Jasinski, S. C. and Zeinalipour-Yazdi, C. 2022. On the formation enthalpies and bandgaps of linear, cyclic and cubic neutral sodium chloride clusters (NaCl)ₙ, n = 2, 3, 4, 5, 6, 10. Materials Today Communications. 31 (Art. 103733). https://doi.org/10.1016/j.mtcomm.2022.103733
AuthorsJasinski, S. C. and Zeinalipour-Yazdi, C.
Abstract

We have taken a detailed molecular mechanics and DFT investigation of various linear, cyclic, cubic 2D and cubic 3D structures of neutral sodium chloride clusters. Our results explain the stability of these structures and calculate the lattice formation enthalpy and the bandgaps of these structures. We find that linear chains of NaCl clusters have a significantly smaller bandgap than cyclic and cubic clusters. This may find use in the use of new NaCl clusters geometries for applications in photovoltaics and high-speed infrared induced electronics.

Journal Materials Today Communications
Journal citation31 (Art. 103733)
ISSN2352-4928
Year2022
PublisherElsevier
Accepted author manuscript
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Anyone
Digital Object Identifier (DOI)https://doi.org/10.1016/j.mtcomm.2022.103733
Publication dates
Online26 May 2022
Publication process dates
Accepted23 May 2022
Deposited13 Jun 2022
Copyright holder© 2022 Elsevier
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