Structures of Cation Doped Polyacenes and Its Binding Energies Across Polyacene Surface

The Binding energies of cation-  complexes are calculated computationally using the DFT method and the B3LYP functional. The binding energies in kcal/mol using B3LYP functional and 6-31+G (d,p) basis set in Gaussian09 has provided a source to design one-dimensional materials and to study the hopping of charges in one-dimensional materials. The Mulliken charges and in kcal/mol with bsse corrections are confirmed using B3LYP functional and 6-31+G (d,p) basis set in Gaussian09. Above benzene ring, a cation is located at a distance of 2.5 Angstrom units above the plane of the molecule and binding energy ) is calculated using B3LYP functional and 6-31+G (d,p) basis set, which shows difference between energy of benzene. Metal ion complex and sum of energy of benzene and cation M⁺. The binding energies of cation-π complexes on polyacenes are determined and study the hopping dynamics. Binding energies as well as hopping energies for the cations to polyaromatic hydrocarbons follow the order Li⁺>Na⁺>K⁺. Binding energies  decreases with size of the cation (M⁺) and binding energy follows the order Li⁺>Na⁺>K⁺. When binding energy decreases, incation-  complexes, reaction rate increases. This study has applications in computing rate of the reactions.

The Binding energies of cation-  complexes are calculated computationally using the DFT method and the B3LYP functional. The binding energies in kcal/mol using B3LYP functional and 6-31+G (d,p) basis set in Gaussian09 has provided a source to design one-dimensional materials and to study the hopping of charges in one-dimensional materials. The Mulliken charges and in kcal/mol with bsse corrections are confirmed using B3LYP functional and 6-31+G (d,p) basis set in Gaussian09. Above benzene ring, a cation is located at a distance of 2.5 Angstrom units above the plane of the molecule and binding energy ) is calculated using B3LYP functional and 6-31+G (d,p) basis set, which shows difference between energy of benzene. Metal ion complex and sum of energy of benzene and cation M⁺. The binding energies of cation-π complexes on polyacenes are determined and study the hopping dynamics. Binding energies as well as hopping energies for the cations to polyaromatic hydrocarbons follow the order Li⁺>Na⁺>K⁺. Binding energies  decreases with size of the cation (M⁺) and binding energy follows the order Li⁺>Na⁺>K⁺. When binding energy decreases, incation-  complexes, reaction rate increases. This study has applications in computing rate of the reactions.