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.
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