Electronic, Thermochemistry and Vibrational Properties for Single-walled Carbon Nanotubes

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.

Review—Perovskite/Spinel Based Graphene Derivatives Electrochemical and Biosensors

“…102 The possible biochemical variations detected by nanobiosensors are associated with the thermochemistry of physiological reactions, such as endothermic or endothermic reactions that disturb systems and can be detected. 103 Moreover, it has been reported that variations and load distributions can generate changes in the electrical potential of the medium that can be detected. Nanobiosensors can also reveal oxy-reduction reactions.…”

“…The ion-selective electrodes based on the membrane or selective field effect, electrodes printed on canvas, electrodes modified through metal oxides, polymers. [93][94][95][96][97][98][99][100][101][102][103] Biosensors based on simple nanostructures such as metallic nanoparticles, even the most complex ones, such as spinel or perovskite structures, have an increasing application in detecting bio elements. These biosensors can also be based on the structures of graphene and its derivatives.…”

“…These changes can be monitored visually or through a spectrophotometer. [93][94][95][96][97][98][99][100][101][102][103][104] Electrics have nanomaterials with high conductivity. For example, gold and platinum nanoparticles and carbon nanomaterials such as nanotubes or graphene can be included.…”

“…The modification of chemosistors, FETs, or electrochemical sensors with recognition elements such as antibodies and aptamers allowed the sensitive detection of waterborne contaminants such as pathogens. [93][94][95][96][97][98][99][100][101][102][103][104]…”

Construct the Character Table of D7h Point Group and Apply it for Classify the (3N-6) Modes of Vibration for the [7] Cyclacene (Linear) Monoring Molecule

“…10, pp: ------ The arrow in the center of the molecule indicates the direction of the dipole moment of the active mode of vibration in the infrared spectrum]. And similarly to the single wall carbon nanotubes (SWCNs) [18,[23][24][25][26], the calculations of electronic charge for [7] Science, 2019, Vol. 60, No.…”