It is demonstrated that under common conditions a molecular solid subject to Jahn-Teller interactions supports stable Q-ball-like nontopological solitons. Such solitons represent a localized lump of excess electric charge in periodic motion accompanied by a time-dependent shape distortion of a set of adjacent molecules. The motion of the distortion can correspond to a true rotation or to a pseu...

The ground and electronically excited states of cyclic N(3) (+) are characterized at the equilibrium D(3h) geometry and along the Jahn-Teller distortions. Lowest excited states are derived from single excitations from the doubly degenerate highest occupied molecular orbitals (HOMOs) to the doubly degenerate lowest unoccupied molecular orbitals (LUMOs), which give rise to two exactly and two nea...

Alkali-doped fullerides show a wide range of electronic phases in function of alkali atoms and the degree of doping. Although the presence of strong electron correlations is well established, recent investigations also give evidence for dynamical Jahn-Teller instability in the insulating and the metallic trivalent fullerides. In this work, to reveal the interplay of these interactions in fuller...

Using first-principles density-functional calculations, we explore the possibility of magnetic order at the rebonded DB step of the Si(001) surface. The rebonded DB step containing threefold coordinated Si atoms can be treated as a one-dimensional dangling-bond (DB) wire along the step edge. We find that Si atoms composing the step edge are displaced up and down alternatively due to Jahn-Teller...

The interaction of coexisting structural instabilities in multiferroic materials gives rise to intriguing coupling phenomena and extraordinarily rich phase diagrams, both in bulk materials and strained thin films. Here we investigate the multiferroic BiMnO3 with its peculiar 6s2 electrons and four interacting mechanisms: electric polarity, octahedra tilts, magnetism, and cooperative Jahn-Teller...

Ultraviolet photoelectron spectra of CH3O , CH3CH2O , (CH3)2CHO , (CH3)3CO , as well as CD3O 2 and CD3CD2O 2 are presented, providing improved electron affinities and new information on vibronic coupling in the corresponding neutral radicals. Jahn-Teller vibronic transitions are assigned to e vibrational modes of X̃ E CH3O. The excitation energy of the à A8 state of CH3CH2O with respect to the X̃...