The Computational Studies on Nanotube - Graphene nanoribbons Hybrids Combined through Peptide Bridges by Density Functional Theory Calculations |
Paper ID : 1416-UFGNSM-FULL |
Authors: |
Abstract: |
To construct logic circuits based on graphene nanoribbons (GNRs) and CNT units, it is necessary to join them in particular ways. some new and intriguing electronic characteristics could be induced by introducing different covalent linkages, such as peptide covalent ones. Information about a Nanotube - Graphene Hybrids Combined through Peptide Bridges may be obtained from SEM, XRD, optical absorption, or Raman scattering. However, it appears that even a combination of these techniques does not fully characterize a given sample. One of the most versatile tools to study the geometry and electronic structure of molecules and solids is nuclear magnetic resonance (NMR). Therefore, the NMR parameters have been evaluated to investigate the properties of all structures considered in this study. Moreover, the geometries and electronic properties and NMR parameters are obtained using density functional theory (DFT) calculations at the B3LYP/6-31g* level of theory via Gaussian 98 package. Our results show that the linkage groups not only connect the GNRs and CNTs, but also bring about novel and interesting geometrical and electronic properties. The π electrons of the peptide are not strictly localized on such bonds, but tend to delocalize over nearby units. The calculated band gap of CNT and GNR opens up the band gap and converts the CNT with small band gap into a semiconductor CNT with higher band gap. NMR calculations showed that chemical shielding of carbon atom connected to peptide on the GNR and CNT shifted to down field and upfield, respectively, due to different electrostatic environment. |
Keywords: |
Computational study, carbon nanotube(CNT) , graphene nanoribbon(GNR),Peptide Linkage, nuclear magnetic resonance (NMR),density functional theory (DFT) |
Status : Paper Accepted (Poster Presentation) |