Related papers: Polaron excitations in fullerenes: Theory as pi-co…
We extend the Su-Schrieffer-Heeger model of polyacetylene to C_{60} and C_{70} molecules, and solve numerically. The calculations of the undoped systems agree well with the known results. When the system (C_{60} or C_{70}) is doped with one…
Effects on C$_{60}$ by thermal fluctuations of phonons, misalignment of C$_{60}$ molecules in a crystal, and other intercalated impurities (remaining C$_{70}$, oxygens, and so on) are simulated by disorder potentials. The…
The pi electrons of isolated fullerene anions C60^{n-} (n betwen 1 and 6) are a quite unique finite system of electrons with an attractive interaction due to exchange of intramolecular phonons. This interaction may overwhelm Hund's rule and…
A simple, yet accurate solution of the electron-phonon coupling problem in C_{60} is presented. The basic idea behind it is to be found in the parametrization of the ground state electronic density of the system calculated making use of…
Recent experiments have shown that C60 can be positively field-doped. In that state, fullerene exhibits a higher resistivity and a higher superconducting temperature than the corresponding negatively doped state. A strong intramolecular…
Effects on C60 by thermal fluctuations of phonons, misalignment of molecules in a crystal, and other intercalated impurities are simulated by disorder potentials. The SSH model for doped C60 is solved with gaussian bond and site disorders.…
We study the electron-phonon coupling in the C60 fullerene within the first-principles GW approach, focusing on the lowest unoccupied t1u three-fold electronic state which is relevant for the superconducting transition in electron doped…
The optical excitations in C$_{60}$ and higher fullerenes, including isomers of C$_{76}$, C$_{78}$, and C$_{84}$, are theoretically investigated. We use a tight binding model with long-range Coulomb interactions, treated by the Hartree-Fock…
The electron-phonon interaction in $C_{70}$ anions is studied by making use of a lattice relaxation approach. We find there exists a Jahn-Teller effect in $C_{70}^{3-}$ system, due to an extra electron being doped to the double degenerate…
The electron-phonon and Coulomb interactions inC$_{60}$, and larger fullerene spheres are analyzed. The coupling between electrons and intramolecular vibrations give corrections $\sim 1 - 10$ meV to the electronic energies for C$_{60}$, and…
Possible dimerization patterns and electronic structures in fullerene tubules as the \pi-conjugated systems are studied with the extended Su-Schrieffer- Heeger model. We assume various lattice geometries, including helical and nonhelical…
The matrix elements of the deformation potential of C$_{70}$ are calculated by means of a simple, yet accurate solution of the electron-phonon coupling problem in fullerenes, based on a parametrization of the ground state electronic density…
We develop the nonadiabatic polaron theory of superconductivity of $M_{x}C_{60}$ taking into account the polaron band narrowing and realistic electron-phonon and Coulomb interactions. We argue that the crossover from the BCS weak-coupling…
We propose a Su-Schrieffer-Heeger type electron-phonon model for C_{60} with O defects and solve by the adiabatic approximation. Two new properties are obtained. (1) The dimerization becomes weaker around the oxygen. Two localized states…
It is well known that collective electronic excitations in fullerene C$_{60}$ are manifested as Mie plasmons, and in graphene (the limiting case of an infinitely large fullerene) collective excitations are of plasmon-polariton type. How the…
Variations in the band structures of C60-polymers are studied, when conjugation conditions and the electron number are changed. We use a semiempirical model with the Su-Schrieffer-Heeger type electron-phonon interactions. In the neutral…
Band structures of C60-polymers are studied changing conjugation conditions and the electron number. We use a Su-Schrieffer-Heeger type semiempirical model. In the neutral C60-polymer, electronic structures change among direct-gap insulator…
The ground state energy shifts and excitation spectra of charged buckminsterfullerene C$_{60}^{n-}$, $n=1,\ldots 5$ are calculated. The electron--vibron Hamiltonian of Part I is extended to include all $A_g$ and $H_g$ modes with…
We present {\it ab initio} density-functional calculations of molecular solids formed from C$_{28}$-derived closed-shell fullerenes. Solid C$_{28}$H$_4$ is found to bind weakly and exhibits many of the electronic structure features of solid…
The electronic structure of condensed matter can be significantly affected by the electron-phonon interaction, leading to important phenomena such as electrical resistance, superconductivity or the formation of polarons. This interaction is…