Optical excitations in diphenylacetylene based dendrimers studied by a coupled exciton model with off-diagonal disorder

A phenomenological coupled exciton model is proposed in order to characterize optical excitations in extended dendrimers. An onsite exciton state is assigned at each phenyl rings and a nearest neighbor hopping integral which obeys the Gaussian distribution is considered between the exciton states. The decreasing optical excitation energy with respect to the dendrimer size indicates the presence of exciton funnels along the backbone of the dendrimers. Therefore, the extended dendrimers can work as artificial fractal antenna systems which capture energy of light. Dynamics of an exciton is also investigated by solving time development of a wavefunction of optical excitations. It is shown that a damping term with a certain magnitude is necessary in order that optical excitations captured at the outer edge of the supermolecule move to the central areas of the molecule.Comment: 14 pages; World Scientific's site: http://www.worldscinet.com/journals/ijmpb/13/1319/S0217979299002514.htm

Polaron excitations in fullerenes: Theory as pi-conjugated systems

We review the recent theoretical treatment of fullerenes as pi-conjugated systems. Polaronic properties due to the Jahn-Teller type effects are mainly discussed. (1) A Su-Schrieffer-Heeger type electron-phonon model is applied to fullerenes: C_60 and C_70, and is solved with the adiabatic approximation to phonons. When the system (C_60 or C_70) is doped with one or two electrons (or holes), the additional charges accumulate along almost an equatorial line of the molecule. The dimerization becomes the weakest along the same line. Two energy levels, the occupied state and the empty state, intrude largely in the gap. The intrusion is larger in C_70 than in C_60. These are ``polarons'' in doped fullerenes. It is also found that C_60 and C_70 are related mutually with respect to electronical structures as well as lattice geometries. (2) We apply the model to the fullerene epoxide C_60O. It has the polaron-type lattice distortion around the oxygen, and also shows the energy level intrusion in the gap. (3) Optical properties of C_60 are calculated and discussed. In the absorption of the doped molecule, a new peak structure is present owing to the polaronic distortion. In the luminescence of the neutral C_60, the spacing between H_g(8)-phonon side-band peaks and the relative intensities agree well with experiments. In the dispersion of the third harmonic generation, the magnitudes of |chi^(3)| agree with those of experiments at the resonance of the lowest allowed transition as well as in the region away from the resonance.Comment: Review article in Prog. Theor. Phys., 14pages, 7 figure

Excitons in hexagonal nanonetwork materials

Optical excitations in hexagonal nanonetwork materials, for example, Boron-Nitride (BN) sheets and nanotubes, are investigated theoretically. A permanent electric dipole moment, whose direction is from the B site to the N site, is considered along the BN bond. When the exciton hopping integral is restricted to the nearest neighbors, the flat band of the exciton appears at the lowest energy. The symmetry of this exciton band is optically forbidden, indicating that the excitons relaxed to this band will show quite long lifetime which will cause luminescence properties

Electric capacitance as nanocondensers in zigzag nanographite ribbons

Electronic states in nanographite ribbons with zigzag edges are studied using the extended Hubbard model with nearest neighbor Coulomb interactions. The nearest Coulomb interactions stabilize electronic states with the opposite electric charges separated and localized along both edges. Such states are analogous as nanocondensers. Therefore, electric capacitance, defined using a relation of polarizability, is calculated to examine nano functionalities. We find that the behavior of the capacitance is widely different depending on whether the system is in the magnetic or charge polarized phases. In the magnetic phase, the capacitance is dominated by the presence of the edge states while the ribbon width is small. As the ribbon becomes wider, the capacitance remains with large magnitudes as the system develops into metallic zigzag nanotubes. It is proportional to the inverse of the width, when the system corresponds to the semiconducting nanotubes and the system is in the charge polarized phase also. The latter behavior could be understood by the presence of an energy gap for charge excitations.Comment: 11 pages; 7 figures; accepted for publication in Japanese Journal of Applied Physic

Optical absorption spectra of A6C60: Reduction of effective Coulombinteractions

Optical absorption spectra of C60^6- are theoretically investigated in order to analyze the optical properties of alkali metal doped fullerites A6C60. We use a tight binding model with long ranged Coulomb interactions and bond disorder. Optical spectra are obtained by the Hartree-Fock approximation and the CI method. The Coulomb interaction parameters which are relevant to the optical spectra of A6C60 are almost the half of those of the neutral C60. The reduction of the effective Coulomb interactions is concluded for the heavily doped case of C60.Comment: LaTeX, 10 pages, 2 figure