Theory of double-resonant Raman spectra in graphene: intensity and line shape of defect-induced and two-phonon bands

We calculate the double resonant (DR) Raman spectrum of graphene, and determine the lines associated to both phonon-defect processes, and two-phonons ones. Phonon and electronic dispersions reproduce calculations based on density functional theory corrected with GW. Electron-light, -phonon, and -defect scattering matrix elements and the electronic linewidth are explicitly calculated. Defect-induced processes are simulated by considering different kind of idealized defects. For an excitation energy of $\epsilon_L=2.4$ eV, the agreement with measurements is very good and calculations reproduce: the relative intensities among phonon-defect or among two-phonon lines; the measured small widths of the D, $D'$, 2D and $2D'$ lines; the line shapes; the presence of small intensity lines in the 1800, 2000 cm$^{-1}$ range. We determine how the spectra depend on the excitation energy, on the light polarization, on the electronic linewidth, on the kind of defects and on their concentration. According to the present findings, the intensity ratio between the $2D'$ and 2D lines can be used to determine experimentally the electronic linewidth. The intensity ratio between the $D$ and $D'$ lines depends on the kind of model defect, suggesting that this ratio could possibly be used to identify the kind of defects present in actual samples. Charged impurities outside the graphene plane provide an almost undetectable contribution to the Raman signal

Generalization of the density-matrix method to a non-orthogonal basis

We present a generalization of the Li, Nunes and Vanderbilt density-matrix method to the case of a non-orthogonal set of basis functions. A representation of the real-space density matrix is chosen in such a way that only the overlap matrix, and not its inverse, appears in the energy functional. The generalized energy functional is shown to be variational with respect to the elements of the density matrix, which typically remains well localized.Comment: 11 pages + 2 postcript figures at the end (search for -cut here

Hygrothermal damage mechanisms in graphite-epoxy composites

T300/5209 and T300/5208 graphite epoxy laminates were studied experimentally and analytically in order to: (1) determine the coupling between applied stress, internal residual stress, and moisture sorption kinetics; (2) examine the microscopic damage mechanisms due to hygrothermal cycling; (3) evaluate the effect of absorbed moisture and hygrothermal cycling on inplane shear response; (4) determine the permanent loss of interfacial bond strength after moisture absorption and drying; and (5) evaluate the three dimensional stress state in laminates under a combination of hygroscopic, thermal, and mechanical loads. Specimens were conditioned to equilibrium moisture content under steady exposure to 55% or 95% RH at 70 C or 93 C. Some specimens were tested subsequent to moisture conditioning and 100 cycles between -54 C and either 70 C or 93 C

Detecting similarities among distant homologous proteins by comparison of domain flexibilities

Aim of this work is to assess the informativeness of protein dynamics in the detection of similarities among distant homologous proteins. To this end, an approach to perform large-scale comparisons of protein domain flexibilities is proposed. CONCOORD is confirmed as a reliable method for fast conformational sampling. The root mean square fluctuation of alpha carbon positions in the essential dynamics subspace is employed as a measure of local flexibility and a synthetic index of similarity is presented. The dynamics of a large collection of protein domains from ASTRAL/SCOP40 is analyzed and the possibility to identify relationships, at both the family and the superfamily levels, on the basis of the dynamical features is discussed. The obtained picture is in agreement with the SCOP classification, and furthermore suggests the presence of a distinguishable familiar trend in the flexibility profiles. The results support the complementarity of the dynamical and the structural information, suggesting that information from dynamics analysis can arise from functional similarities, often partially hidden by a static comparison. On the basis of this first test, flexibility annotation can be expected to help in automatically detecting functional similarities otherwise unrecoverable. © 2007 The Author(s)

Influence of the façades convective heat transfer coefficients on the thermal energy demand for an urban street canyon building

In an urban micro-climate environment, the convective heat transfer coefficient (CHTC) on the façades influences simulated building's energy demand and exterior wall surfaces temperatures. In this paper, it is analyzed how the CHTC values on the façades of a building located in an urban canyon influence the façades temperatures and how important is the choice of an accurate CHTC correlation on the space cooling and heating energy demand. CHTC correlations found in literature are based on some specific micro-climate parameters such as local wind speed, district construction density, temperature differences between façades and canyon air and wind direction. An accurate choice of the right correlation for the simulated urban environment is important to better represent the exterior walls heat removal due to outside wind climate. The effects of the use of different CHTC correlations have been evaluated by means of TRNSYS 17.0 simulation program. The study is performed for a building sited an urban street canyon with the aspect ratio H/W=1 and located in a Mediterranean climate, in Rome. The comparison performed between the results of the numerical simulations shows that some correlations lead to an underestimation of the space heating demand around 9.7% and to an overestimation of the space cooling demand around 17.5%

Effect of dimensionality on the charge-density-wave in few-layers 2H-NbSe2_2

We investigate the charge density wave (CDW) instability in single and double layers, as well as in the bulk 2H-NbSe$_{2}$. We demonstrate that the density functional theory correctly describes the metallic CDW state in the bulk 2H-NbSe$_{2}$. We predict that both mono- and bilayer NbSe$_{2}$ undergo a CDW instability. However, while in the bulk the instability occurs at a momentum $\mathbf{q}_{CDW}\approx{2/3}\mathbf{\Gamma M}$, in free-standing layers it occurs at $\mathbf{q}_{CDW}\approx{1/2}\mathbf{\Gamma M}$. Furthermore, while in the bulk the CDW leads to a metallic state, in a monolayer the ground state becomes semimetallic, in agreement with recent experimental data. We elucidate the key role that an enhancement of the electron-phonon matrix element at $\mathbf{q}\approx\mathbf{q}_{CDW}$ plays in forming the CDW ground state.Comment: 4 pages 5 figure

If the treatment works, do we need to know why?: the promise of immunotherapy for experimental medicine

There has been much fanfare, and rightly so, heralding a revolution in the treatment of autoimmune disease using biologic agents—antibodies or other molecules that specifically target known mediators of disease. But not all patients respond to even the most successful biologic agent, which may provide clues about alternate disease mechanisms. Studies aimed at understanding the mechanism of action of biologic agents will yield significant benefits for experimental medicine