1,534 research outputs found

    Electronic interactions in fullerene spheres

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    The electron-phonon and Coulomb interactions inC60_{60}, and larger fullerene spheres are analyzed. The coupling between electrons and intramolecular vibrations give corrections 110\sim 1 - 10 meV to the electronic energies for C60_{60}, and scales as R4R^{-4} in larger molecules. The energies associated with electrostatic interactions are of order 14\sim 1 - 4 eV, in C60_{60} and scale as R1R^{-1}. Charged fullerenes show enhanced electron-phonon coupling, 10\sim 10 meV, which scales as R2R^{-2}. Finally, it is argued that non only C60_{60}^{-}, but also C60_{60}^{--} are highly polarizable molecules. The polarizabilities scale as R3R^3 and R4R^4, respectively. The role of this large polarizability in mediating intermolecular interactions is also discussed.Comment: 12 pages. No figure

    NBC: the Naïve Bayes Classification tool webserver for taxonomic classification of metagenomic reads

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    Motivation: Datasets from high-throughput sequencing technologies have yielded a vast amount of data about organisms in environmental samples. Yet, it is still a challenge to assess the exact organism content in these samples because the task of taxonomic classification is too computationally complex to annotate all reads in a dataset. An easy-to-use webserver is needed to process these reads. While many methods exist, only a few are publicly available on webservers, and out of those, most do not annotate all reads

    Nonperturbative approach to the Hubbard model in C60 cluster

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    We propose a computational scheme for the Hubbard model in the C60 cluster in which the interaction with the Fermi sea of charges added to the neutral molecule is switched on sequentially. This is applied to the calculation of the balance of charging energies, within a low-energy truncation of the space of states which produces moderate errors for an intermediate range of the interaction strength.Comment: 5 pages, Revtex, 2 figure

    Theory of Superconducting TcT_{c} of doped fullerenes

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    We develop the nonadiabatic polaron theory of superconductivity of MxC60M_{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 superconductivity to the strong-coupling polaronic and bipolaronic superconductivity occurs at the BCS coupling constant λ1\lambda\sim 1 independent of the adiabatic ratio, and there is nothing ``beyond'' Migdal's theorem except small polarons for any realistic electron-phonon interaction. By the use of the polaronic-type function and the ``exact'' diagonalization in the truncated Hilbert space of vibrons (``phonons'') we calculate the ground state energy and the electron spectral density of the C60C_{60}^{-} molecule. This allows us to describe the photoemission spectrum of C60C_{60}^{-} in a wide energy region and determine the electron-phonon interaction. The strongest coupling is found with the high-frequency pinch Ag2A_{g2} mode and with the Frenkel exciton. We clarify the crucial role of high-frequency bosonic excitations in doped fullerenes which reduce the bare bandwidth and the Coulomb repulsion allowing the intermediate and low-frequency phonons to couple two small polarons in a Cooper pair. The Eliashberg-type equations are solved for low-frequency phonons. The value of the superconducting TcT_{c}, its pressure dependence and the isotope effect are found to be in a remarkable agreement with the available experimental data.Comment: 20 pages, Latex, 4 figures available upon reques

    Midinfrared Conductivity in Orientationally Disordered Doped Fullerides

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    The coupling between the intramolecular vibrational modes and the doped conduction electrons in M3C60M_3C_{60} is studied by a calculation of the electronic contributions to the phonon self energies. The calculations are carried out for an orientationally ordered reference solid with symmetry Fm3ˉmFm \bar{3} m and for a model with quenched orientational disorder on the fullerene sites. In both cases, the dispersion and symmetry of the renormalized modes is governed by the electronic contributions. The current current correlation functions and frequency dependent conductivity through the midinfrared are calculated for both models. In the disordered structures, the renormalized modes derived from even parity intramolecular phonons are resonant with the dipole excited single particle spectrum, and modulate the predicted midinfrared conductivity. The spectra for this coupled system are calculated for several recently proposed microscopic models for the electron phonon coupling, and a comparison is made with recent experimental data which demonstrate this effect.Comment: 32 pages + 9 postscript figures (on request), REVTeX 3.

    In-Situ Infrared Transmission Study of Rb- and K-Doped Fullerenes

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    We have measured the four IR active C60C_{60} molecular vibrations in MxC60M_{x}C_{60} (M=K,Rb)(M = K, Rb) as a function of doping xx. We observe discontinuous changes in the vibrational spectra showing four distinct phases (presumably x=0,3,4x = 0, 3, 4, and 6). The 1427cm11427cm^{-1} and 576cm1576cm^{-1} modes show the largest changes shifting downward in frequency in four steps as the doping increases. Several new very weak modes are visible in the x=6x=6 phase and are possibly Raman modes becoming weakly optically active. We present quantitative fits of the data and calculate the electron-phonon coupling of the 1427cm11427cm^{-1} IR mode.Comment: 3 pages, Figure 1 included, 3 more figures available by request. REVTEX v3.0 IRC60DO

    Community inclusion of wheelchair users during the long-term recovery phase following the 2010/2011 Canterbury earthquakes

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    Research exploring how people living with disability experience community inclusion during the medium to long-term recovery following natural disasters is scant. Yet such information is vital to ensure that recovering communities are inclusive of all members within the population. This study explored the perspectives of people with specific functional needs, wheelchair users, regarding their experience of community inclusion in the four years following the 2010/2011 earthquakes in Christchurch, New Zealand. Thirteen adult wheelchair users were interviewed one-to-one and then invited to attend a group interview. The group interview presented a summary of the interview data for discussion to help clarify and prioritise elements of community inclusion. All data were subjected to thematic analysis. Four interrelated themes described the key elements of the participants’ experience of community post-earthquakes: 1) earthquakes magnified barriers, 2) community inclusion requires energy, 3) social connections are important, and 4) an unprecedented opportunity for change. Findings emphasized the need for recovery energies at a local and national level to move from conceptualizing disability in terms of individual vulnerability, to instead, focusing on reducing environmental barriers that inhibit community inclusion. Of critical importance is creating pathways for people who experience disability to be co-creators of this change

    Orientational Melting in Carbon Nanotube Ropes

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    Using Monte Carlo simulations, we investigate the possibility of an orientational melting transition within a "rope" of (10,10) carbon nanotubes. When twisting nanotubes bundle up during the synthesis, orientational dislocations or twistons arise from the competition between the anisotropic inter-tube interactions, which tend to align neighboring tubes, and the torsion rigidity that tends to keep individual tubes straight. We map the energetics of a rope containing twistons onto a lattice gas model and find that the onset of a free "diffusion" of twistons, corresponding to orientational melting, occurs at T_OM > 160 K.Comment: 4 page LaTeX file with 3 figures (10 PostScript files
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