We report geometry, energy, and some electronic properties of [n,4]- and [n,5]prismanes (polyprismanes): a special type of carbon nanotubes constructed from dehydrogenated cycloalkane C4- and C5-rings, respectively. Binding energies, interatomic bonds, and the energy gaps between the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) have been calculated using density functional approach and nonorthogonal tight-binding model for the systems up to thirty layers. It is found that polyprismanes become more thermodynamically stable as their effective length increases. Moreover, they may possess semiconducting properties in the bulk limit.
In this article we present the results of micro-Raman studies of graphene grown on copper foil surface by atmospheric pressure CVD using decane as precursor, nitrogen as carrier gas with zero flow of hydrogen. Analysis of Raman spectroscopy data showed that film contains spots with single layer thick graphene. We observed significant blue shift of 2D and G bands positions for mono-atomically thick graphene on copper foil. Following literature we relate this shift to the strain induced by the presence of copper substrate. Moreover, we observed changes in the defectiveness of graphene layers after the transfer, which was related to the appearance of chemically-induced defects and defects induced by changes in the mechanical strain.
The results of quantum mechanical calculations of elementary prismanes-hexaprismane C 12 H 12 and octaprismane C 16 H 16 -have been presented. Their stability has been investigated in terms of the density functional theory and nonorthogonal tight binding model, and the heights of potential barriers pre venting isomerization and decay have been determined. It has been established based on the analysis of the molecular dynamics data and the hypersurface of the potential energy of these metastable compounds that hexaprismane and octaprismane have a rather high kinetic stability, which indicates the possibility of the for mation of carbon polyprismanes for applications in microelectronics and nanoelectronics, power engineer ing, pharmaceutics, metrology, and information technologies.
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