Abstract
Background: The Single-wall Carbon Nanotubes (SWCNTs) represent one of the most active classes of nanostructures, and they have been widely used as active materials for important applications. In this study, the electronic, thermochemistry and vibrational properties of zigzag and armchair SWCNTs were investigated.
Objective: Using these investigations, it is possible to obtain much more data to apply SWCNTs in medical science, industrial technologies and nanosensors applications.
Methods: All the calculations are based on the Density Functional Theory (DFT) at the B3LYP/6-31G level through the Gaussian 09W program package.
Results: The optimized structures, diameter, contour plots for electronic states (HOMO and LUMO), energy gaps, thermochemistry functions and vibrational intensities were performed and discussed.
Conclusion: This study clarified the properties of SWCNTs are dependent on the diameter of the tube, i.e. the chrial vector (n, m). An addition, these results could help to design more efficient functional SWCNTs, and these properties play a key role for many applications.
Keywords: SWCNTs, DFT, B3LYP, HOMO, LUMO, energy gap, IR Spectra.
Graphical Abstract
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