Related papers: Low lying excitations of the Dynamical Jahn-Teller…
We study the Jahn-Teller effect of positive fullerene ions $^2$C$_{60}^{+}$ and $^1$C$_{60}^{2+}$. The aim is to discover if this case, in analogy with the negative ion, possesses a Berry phase or not, and what are the consequences on…
The Jahn-Teller effect of C$_{60}$ anions in the first electronically excited states was theoretically investigated. The orbital vibronic coupling parameters for the $t_{1g}$ next lowest unoccupied molecular orbitals were derived from the…
The low-energy spectra of the single-mode h x (G+H) linear Jahn-Teller model is studied by means of exact diagonalization. Both eigenenergies and photoemission spectral intensities are computed. These spectra are useful to understand the…
A simple model of electron-vibron interactions in buckminsterfullerene ions is solved semiclassically. Electronic degeneracies of C$_{60}$$^{n-}$ induce dynamical Jahn-Teller distortions, which are unimodal for $n\!\ne\!3$ and bimodal for…
A simple model for electron-vibron interactions on charged buckminsterfullerene C$_{60}^{n-}$, $n=1,\ldots 5$, is solved both at weak and strong couplings. We consider a single $H_g$ vibrational multiplet interacting with $t_{1u}$…
Based on previously computed parameters for the electron-phonon couplings and the Coulomb exchange, we compute and classify the static Jahn-Teller distortions, i.e. the minima of the lowest adiabatic potential energy surface, of C60(n+),…
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…
The dynamical Jahn-Teller effect of C$_{60}^{n-}$ anions ($n = $ 1-5) is studied using the numerical diagonalization of the linear $p^n \otimes 8d$ Jahn-Teller Hamiltonian with the currently established coupling parameters. It is found that…
The dynamical Jahn--Teller effect on fullerene sites in insulating Cs$_3$C$_{60}$ is investigated fully ab initio. The vibronic excitations of rotational type are at $\ge$65 cm$^{-1}$ while the net kinetic contribution to the Jahn--Teller…
Vibronic coupling parameters for C$_{60}^{+}$ were derived via DFT calculations with hybrid B3LYP and CAM-B3LYP functional, based on which the static Jahn-Teller effect were analyzed. The global minima of adiabatic potential energy surface…
The quadratic Jahn-Teller effect of C$_{60}^{n-}$ ($n=$ 1-5) is investigated from the first principles. Employing the density functional theory calculations with hybrid functional, the quadratic vibronic coupling constants of C$_{60}^-$…
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…
It is now well known that electron (hole)-vibron coupling and hence Jahn-Teller (JT) effect is important understanding the properties of $C_{60}$ and related molecules. In this paper, we study $H\otimes (2h\oplus g)$ coupling case to find…
The benzene cation (C6H6+) has a doublet (e_{1g}) ground state in hexagonal ring (D_{6h}) geometry. Therefore a Jahn-Teller (JT) distortion will lower the energy. The present theoretical study yields a model Huckel-type Hamiltonian that…
Due to the frequent presence of a Berry phase, in most cases of dynamical Jahn-Teller systems the symmetry of the ground state is the same as that of the electronic state. However, the H x h icosahedral case, relevant for the physics of…
We calculate the magnetic susceptibility and g-factor of the isolated C_{60}^- ion at zero temperature, with a proper treatment of the dynamical Jahn-Teller effect, and of the associated orbital angular momentum, Ham-reduced gyromagnetic…
Due to the ubiquitous presence of a Berry phase, in most cases of dynamical Jahn-Teller systems the symmetry of the vibronic ground state is the same as that of the original degenerate electronic state. As a single exception, the linear H x…
The h_u hole spectral intensity for C60 -> C60+ molecular photoemission is calculated at finite temperature by a parameter-free Lanczos diagonalization of the electron-vibration Hamiltonian, including the full 8 H_g, 6 G_g, and 2 A_g mode…
The vibronic coupling constants of C$_{60}^-$ are derived from the photoelectron spectrum measured by Wang {\it et al}. [X. B. Wang, H. K. Woo, and L. S. Wang, J. Chem. Phys., {\bf 123}, 051106 (2005).] at low temperature with…
Scanning tunneling spectra on single C60 molecules that are sufficiently decoupled from the substrate exhibit a characteristic fine structure, which is explained as due to the dynamic Jahn-Teller effect. Using electron-phonon couplings…