Electronic properties of graphene nano-flakes: Energy gap, permanent dipole, termination effect and Raman spectroscopy

The electronic properties of graphene nano-flakes (GNFs) with different edge passivation is investigated by using density functional theory. Passivation with F and H atoms are considered: C$_{N_c}$ X$_{N_x}$ (X=F or H). We studied GNFs with $10<N_c<56$ and limit ourselves to the lowest energy configurations. We found that: i) the energy difference $\Delta$ between the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) decreases with $N_c$, ii) topological defects (pentagon and heptagon) break the symmetry of the GNFs and enhance the electric polarization, iii) the mutual interaction of bilayer GNFs can be understood by dipole-dipole interaction which were found sensitive to the relative orientation of the GNFs, iv) the permanent dipoles depend on the edge terminated atom, while the energy gap is independent of it, and v) the presence of heptagon and pentagon defects in the GNFs results in the largest difference between the energy of the spin-up and spin-down electrons which is larger for the H-passivated GNFs as compared to F-passivated GNFs. Our study shows clearly the effect of geometry, size, termination and bilayer on the electronic properties of small GNFs.This study reveals important features of graphene nano-flakes which can be detected using Raman spectroscopy.Comment: 23 pages, 14 figures, accepted in J. Chem. Phy

Thermomechanical properties of a single hexagonal boron nitride sheet

Using atomistic simulations we investigate the thermodynamical properties of a single atomic layer of hexagonal boron nitride (h-BN). The thermal induced ripples, heat capacity, and thermal lattice expansion of large scale h-BN sheets are determined and compared to those found for graphene (GE) for temperatures up to 1000 K. By analyzing the mean square height fluctuations $< h^2>$ and the height-height correlation function $H(q)$ we found that the h-BN sheet is a less stiff material as compared to graphene. The bending rigidity of h-BN: i) is about 16% smaller than the one of GE at room temperature (300 K), and ii) increases with temperature as in GE. The difference in stiffness between h-BN and GE results in unequal responses to external uniaxial and shear stress and different buckling transitions. In contrast to a GE sheet, the buckling transition of a h-BN sheet depends strongly on the direction of the applied compression. The molar heat capacity, thermal expansion coefficient and the Gruneisen parameter are estimated to be 25.2 J\,mol$^{-1}$\,K$^{-1}$, 7.2$\times10^{-6}$K$^{-1}$ and 0.89, respectively

Revisiting νμ(νˉμ)\nu_\mu(\bar\nu_\mu) and νe(νˉe)\nu_e(\bar\nu_e) Induced Quasielastic Scattering from Nuclei in Sub-GeV Energy Region

We present the results of charged current quasielastic(CCQE) scattering cross sections from free as well as bound nucleons like in $^{12}C$, $^{16}O$, $^{40}Ar$ and $^{208}Pb$ nuclear targets in $E_\nu(_{\bar\nu})~\le~$1 GeV energy region. The results are obtained using local Fermi gas model with and without RPA effect. The differences those may arise in the electron and muon production cross sections due to the different lepton mass, uncertainties in the axial dipole mass $M_A$ and pseudoscalar form factor, and due to the inclusion of second class currents have been highlighted for neutrino/antineutrino induced processes.Comment: Published in Journal of the Physical Society of Japan (NuInt-2015

A constitutive model for simple shear of dense frictional suspensions

Discrete particle simulations are used to study the shear rheology of dense, stabilized, frictional particulate suspensions in a viscous liquid, toward development of a constitutive model for steady shear flows at arbitrary stress. These suspensions undergo increasingly strong continuous shear thickening (CST) as solid volume fraction $\phi$ increases above a critical volume fraction, and discontinuous shear thickening (DST) is observed for a range of $\phi$. When studied at controlled stress, the DST behavior is associated with non-monotonic flow curves of the steady-state stress as a function of shear rate. Recent studies have related shear thickening to a transition between mostly lubricated to predominantly frictional contacts with the increase in stress. In this study, the behavior is simulated over a wide range of the dimensionless parameters $(\phi,\tilde{\sigma}$, and $\mu)$, with $\tilde{\sigma} = \sigma/\sigma_0$ the dimensionless shear stress and $\mu$ the coefficient of interparticle friction: the dimensional stress is $\sigma$, and $\sigma_0 \propto F_0/ a^2$, where $F_0$ is the magnitude of repulsive force at contact and $a$ is the particle radius. The data have been used to populate the model of the lubricated-to-frictional rheology of Wyart and Cates [Phys. Rev. Lett.{\bf 112}, 098302 (2014)], which is based on the concept of two viscosity divergences or \textquotedblleft jamming\textquotedblright\ points at volume fraction $\phi_{\rm J}^0 = \phi_{\rm rcp}$ (random close packing) for the low-stress lubricated state, and at $\phi_{\rm J} (\mu) < \phi_{\rm J}^0$ for any nonzero $\mu$ in the frictional state; a generalization provides the normal stress response as well as the shear stress. A flow state map of this material is developed based on the simulation results.Comment: 12 pages, 10 figure