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Energy and electronic characteristics of silicon polyprismanes: density functional theory study
Letters on Materials
We report structural, energetic and some electronic properties of [n,4]-, [n,5]-, and [n,6]silaprismanes (polysilaprismanes), i.e. silicon nanotubes of a special type constructed from dehydrogenated molecules of cyclosilanes (silicon rings) Si 4 -, Si 5 -, and Si 6 , respectively. For large n, polysilaprismanes can be considered as the analogs of silicon nanotubes with an extremely small cross-section in the form of a regular polygon. Binding energies, interatomic bonds, and the energy gapsdoi:10.22226/2410-3535-2018-4-454-457 fatcat:35gy6qcer5hsrk3uf7a5ldwhiy