Jahn-Teller Spectral Fingerprint in Molecular Photoemission: C60

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 couplings. The computed spectrum at 800 K is in striking agreement with gas-phase data. The energy separation of the first main shoulder from the main photoemission peak, 230 meV in C60, is shown to measure directly and rather generally the strength of the final-state Jahn-Teller coupling.Comment: 5 pages, 3 figure

Mesophases in Nearly 2D Room-Temperature Ionic Liquids

Computer simulations of (i) a [C12mim][Tf2N] film of nanometric thickness squeezed at kbar pressure by a piecewise parabolic confining potential reveal a mesoscopic in-plane density and composition modulation reminiscent of mesophases seen in 3D samples of the same room-temperature ionic liquid (RTIL). Near 2D confinement, enforced by a high normal load, relatively long aliphatic chains are strictly required for the mesophase formation, as confirmed by computations for two related systems made of (ii) the same [C12mim][Tf2N] adsorbed at a neutral solid surface and (iii) a shorter-chain RTIL ([C4mim][Tf2N]) trapped in the potential well of part i. No in-plane modulation is seen for ii and iii. In case ii, the optimal arrangement of charge and neutral tails is achieved by layering parallel to the surface, while, in case iii, weaker dispersion and packing interactions are unable to bring aliphatic tails together into mesoscopic islands, against overwhelming entropy and Coulomb forces. The onset of in-plane mesophases could greatly affect the properties of long-chain RTILs used as lubricants.Comment: 24 pages 10 figure

Low-energy excitations of a linearly Jahn-Teller coupled orbital quintet

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 vibronic dynamics of icosahedral clusters with partly filled orbital quintet molecular shells, for example C60 positive ions.Comment: 14 pages revte

Mechanical properties of carbynes investigated by ab initio total-energy calculations

As sp carbon chains (carbynes) are relatively rigid molecular objects, can we exploit them as construction elements in nanomechanics? To answer this question, we investigate their remarkable mechanical properties by ab-initio total-energy simulations. In particular, we evaluate their linear response to small longitudinal and bending deformations and their failure limits for longitudinal compression and elongation.Comment: 6 pages, 4 figures, 1 tabl

Exactly quantized dynamics of classical incommensurate sliders

We report peculiar velocity quantization phenomena in the classical motion of an idealized 1D solid lubricant, consisting of a harmonic chain interposed between two periodic sliders. The ratio v_cm/v_ext of the chain center-of-mass velocity to the externally imposed relative velocity of the sliders stays pinned to exact "plateau" values for wide ranges of parameters, such as sliders corrugation amplitudes, external velocity, chain stiffness and dissipation, and is strictly determined by the commensurability ratios alone. The phenomenon is explained by one slider rigidly dragging the kinks that the chain forms with the other slider. Possible consequences of these results for some real systems are discussed.Comment: 5 pags 4 fig

Monitoraggio ambientale e biologico dell’esposizione ad idrocarburi mono-aromatici ed a metil tert-butil etere in un gruppo di lavoratori addetti all’erogazione di carburanti

Lo studio è stato condotto per valutare gli indicatori biologici di esposizione a vapori di benzina in lavoratori addetti all’erogazione di carburante tramite un approccio combinato di monitoraggio ambientale e biologico. L’esposizione personale a benzene, toluene, etilbenzene e xilene (BTEX) e l’escrezione urinaria di BTEX, metil tert-butil etere (MTBE-U), degli acidi trans,transmuconico (t,t-MA) ed S-fenilmercapturico (S-PMA) e della cotinina sono stati valutati con tecniche cromatografiche accoppiate alla spettrometria di massa. I livelli di MTBE-U erano influenzati dalla sola esposizione professionale a vapori di benzina, mentre quelli di B-U ed S-PMA dipendevano da abitudine tabagica ed esposizione professionale

The role of the Berry Phase in Dynamical Jahn-Teller Systems

The presence/absence of a Berry phase depends on the topology of the manifold of dynamical Jahn-Teller potential minima. We describe in detail the relation between these topological properties and the way the lowest two adiabatic potential surfaces get locally degenerate. We illustrate our arguments through spherical generalizations of the linear T x h and H x h cases, relevant for the physics of fullerene ions. Our analysis allows us to classify all the spherical Jahn-Teller systems with respect to the Berry phase. Its absence can, but does not necessarily, lead to a nondegenerate ground state.Comment: revtex 7 pages, 2 eps figures include

Enhanced Electron Pairing in a Lattice of Berry Phase Molecules

We show that electron hopping in a lattice of molecules possessing a Berry phase naturally leads to pairing. Our building block is a simple molecular site model inspired by C$_{60}$, but realized in closer similarity with Na$_3$. In the resulting model electron hopping must be accompanied by orbital operators, whose function is to switch on and off the Berry phase as the electron number changes. The effective hamiltonians (electron-rotor and electron-pseudospin) obtained in this way are then shown to exhibit a strong pairing phenomenon, by means of 1D linear chain case studies. This emerges naturally from numerical studies of small $N$-site rings, as well as from a BCS-like mean-field theory formulation. The pairing may be explained as resulting from the exchange of singlet pairs of orbital excitations, and is intimately connected with the extra degeneracy implied by the Berry phase when the electron number is odd. The relevance of this model to fullerides, to other molecular superconductors, as well as to present and future experiments, is discussed.Comment: 30 pages, RevTe

Comment on ``Spin Polarization and Magnetic Circular Dichroism in Photoemission from the 2p Core Level of Ferromagnetic Ni''

Although the Ni_4 cluster includes more information regarding the Ni band structure with respect to the Anderson impurity model, it also favors very peculiar ground states which are incompatible with a coherent picture of all dichroism experiments.Comment: 1 page, RevTeX, 1 epsf figur