Covalent hy bridizati ons of car bon nanotubes – Graphene nanoribbo nsthrough pepti de linkages: A density functio nal appr oach

To construct logic circuits based on Grap hene nanorib bon (GNR) and Carbon nanotube (CNT) units, it is necessary to join them in partic ular ways. The GNRs and CNTs co uld be conn ected throug h the formation of new carbon–carbon bonds at the interface [۱, ۲]. Alternatively, chemical reactions could be a pplied to form covalent linkages between GN Rs and CNTs and which do not introduce arti ficial dama ge [۳, ۴]. In the current research, we investigated covale nt hybridizations of CNT-GNR through a peptide link age by performing d ensity functional theory (DFT) calc ulations. We have computationally investigated the properties of hybrid structures composed o f GNRs and CNTs (Fig.۱). The m ajor goal of this study is to under standing the usage of pe ptide group in constructing the hyb rid structures. Moreove r, the parameters of nu clear magnetic resonance (NMR) spectroscopy have b een evaluated to investigating the properties of the consi dered CNT - GNR hybrid structur es trough p eptide linkages [۵]. Density functional theory (DFT) calculations have been performed employi ng the B۳LYP exchange-correlation functional a nd the ۶-۳۱G* standar d basis set as implemented in the Ga ussian ۹۸ package.Our calculations have yielded the stable hybrid structures of CNT – GNR counterparts. Moreo ver, the e valuated N MR parameters have indicated that the prop erties of hybrid struct ures are different from t he original structures of isolated CN T and GNR. And as the final note, the properties of the C NT – GNR hybrids hav e revealed that the pep tide group could play a dominant r ole in determ ining the c haracteristic properties o f the investigated hybri ds.