515 research outputs found
Thermal formation of carbynes
We simulate the formation of carbon chains (carbynes) by thermal
decomposition of carbon heated by a hot discharge plasma, by means of
tight-binding molecular dynamics. We obtain and analyze the total quantity of
carbynes and their length distribution as a function of temperature and
density
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
Dependence of boundary lubrication on the misfit angle between the sliding surfaces
Using molecular dynamics based on Langevin equations with a coordinate- and
velocity-dependent damping coefficient, we study the frictional properties of a
thin layer of "soft" lubricant (where the interaction within the lubricant is
weaker than the lubricant-substrate interaction) confined between two solids.
At low driving velocities the system demonstrates stick-slip motion. The
lubricant may or may not be melted during sliding, thus exhibiting either the
"liquid sliding" (LS) or the "layer over layer sliding" (LoLS) regimes. The
LoLS regime mainly operates at low sliding velocities. We investigate the
dependence of friction properties on the misfit angle between the sliding
surfaces and calculate the distribution of static frictional thresholds for a
contact of polycrystalline surfaces.Comment: 8 pages, 11 figure
Static friction on the fly: velocity depinning transitions of lubricants in motion
The dragging velocity of a model solid lubricant confined between sliding
periodic substrates exhibits a phase transition between two regimes,
respectively with quantized and with continuous lubricant center-of-mass
velocity. The transition, occurring for increasing external driving force F_ext
acting on the lubricant, displays a large hysteresis, and has the features of
depinning transitions in static friction, only taking place on the fly.
Although different in nature, this phenomenon appears isomorphic to a static
Aubry depinning transition in a Frenkel-Kontorova model, the role of particles
now taken by the moving kinks of the lubricant-substrate interface. We suggest
a possible realization in 2D optical lattice experiments.Comment: 5 pages, 4 figures, revtex, in print in Phys. Rev. Let
Exact zero-point energy shift in the , many modes dynamic Jahn-Teller systems at strong coupling
We find the exact semiclassical (strong coupling) zero-point energy shifts
applicable to the and dynamic Jahn-Teller
problems, for an arbitrary number of discrete vibrational modes
simultaneously coupled to one single electronic level. We also obtain an
analytical formula for the frequency of the resulting normal modes, which has
an attractive and apparently general Slater-Koster form. The limits of validity
of this approach are assessed by comparison with O'Brien's previous
effective-mode approach, and with accurate numerical diagonalizations.
Numerical values obtained for with and coupling
constants appropriate to C are used for this purpose, and are
discussed in the context of fullerene.Comment: 20 pages, 4 ps 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
Interplay of Orbital Degeneracy and Superconductivity in a Molecular Conductor
We study electron propagation in a molecular lattice model. Each molecular
site involves doubly degenerate electronic states coupled to doubly degenerate
molecular vibration, leading to a so--called E-e type of Jahn-Teller
Hamiltonian. For weak electron-phonon coupling and in the anti-adiabatic limit
we find that the orbital degeneracy induces an intersite pairing mechanism
which is absent in the standard non-degenerate polaronic model. In this limit
we analyse the model in the presence of an additional on-site repulsion and we
determine, within BCS mean field theory, the region of stability of
superconductivity. In one dimension, where powerful analytical techniques are
available, we are able to calculate the phase diagram of the model both for
weak and for strong electron-phonon coupling.Comment: 11 pages, REVTEX style, 3 compressed figures adde
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