THE COMPUTATIONAL STUDES ON NANOTUBE - GRAPHENENANORBBONS HYBRDS COMBINED THROUGH PEPTDE BRIDGES BYDENSTY FUNCTIONAL THEORY CALCULATIONS

We have performed density functional theory (DFT) calculations to investigate the influence of size of CNT on the properties of the electronic structure of the various junction models constructed from (6, 0) carbon nanotube and graphene nanoribbon units via covalent linkage. Chemical shielding tensors and HOMO-LUMO gap have been calculated for the different models of the investigated Hybrids of CNT and Graphene. Our results indicate that the HOMO-LUMO gap strongly depends on the number of atoms and tube length and show a decreasing trend with increasing length of the tube and approaches zero in the model 7. The isotropic and anisotropic CS parameters are divided into some layers based on detecting of similar electronic environments for the atomic sites of each layer.

کلیدواژه ها:

Hybrids of CNT and Graphene ، DFT ، NMR ، HOMO-LUMO gap ، Peptide Linkage