Theoretical and Quantitative Structural Relationship Studies of Reorganization Energies of [SWCNT(5,5)-Armchair-CnH20] (n=20-310) Nanostructures by Neural Network CFFBP Method

Nanotubes of type (n,n) are called armchair nanotubes because of their “W” shape, which is perpendicular to the tube axis. One primary armchair nanotube is the SWCNT(5,5)-armchair. To establish a good structural relationship between the structure of molecules [SWCNT(5,5)-Armchair-CnH20] (n=20-190) 1-18, the number of carbon atoms (Cn) as well as the LUMO-HOMO gap (ΔE in eV), absolute hardness (η), adiabatic ionization potential (Ipa), vertical ionization potential (Ipv), and the LUMO and HOMO energies of 1-18 were used as the numerical and structural properties of these unsaturated compounds. In this study, the relationship between this index with the electron reorganization energy (λe) and hole reorganization energy (λh) were assessed using the Marcus theorem for the predicted SWCNT 1-18. The results were extended for [SWCNT(5,5)-armchair-CnH20] (n=200-310) 19-30. In addition, the cascade-feed forward back-propagation neural network (CFFBP-NN) method was utilized for modeling.