1,643 research outputs found

    Polarizable Force Fields for CO<sub>2</sub> and CH<sub>4</sub> Adsorption in M-MOF-74

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    (Graph Presented) The family of M-MOF-74, with M = Co, Cr, Cu, Fe, Mg, Mn, Ni, Ti, V, and Zn, provides opportunities for numerous energy related gas separation applications. The pore structure of M-MOF-74 exhibits a high internal surface area and an exceptionally large adsorption capacity. The chemical environment of the adsorbate molecule in M-MOF-74 can be tuned by exchanging the metal ion incorporated in the structure. To optimize materials for a given separation process, insights into how the choice of the metal ion affects the interaction strength with adsorbate molecules and how to model these interactions are essential. Here, we quantitatively highlight the importance of polarization by comparing the proposed polarizable force field to orbital interaction energies from DFT calculations. Adsorption isotherms and heats of adsorption are computed for CO2, CH4, and their mixtures in M-MOF-74 with all 10 metal ions. The results are compared to experimental data, and to previous simulation results using nonpolarizable force fields derived from quantum mechanics. To the best of our knowledge, the developed polarizable force field is the only one so far trying to cover such a large set of possible metal ions. For the majority of metal ions, our simulations are in good agreement with experiments, demonstrating the effectiveness of our polarizable potential and the transferability of the adopted approach.</p

    Inhomogeneously doped two-leg ladder systems

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    A chemical potential difference between the legs of a two-leg ladder is found to be harmful for Cooper pairing. The instability of superconductivity in such systems is analyzed by compairing results of various analytical and numerical methods. Within a strong coupling approach for the t-J model, supplemented by exact numerical diagonalization, hole binding is found unstable beyond a finite, critical chemical potential difference. The spinon-holon mean field theory for the t-J model shows a clear reduction of the the BCS gaps upon increasing the chemical potential difference leading to a breakdown of superconductivity. Based on a renormalization group approach and Abelian bosonization, the doping dependent phase diagram for the weakly interacting Hubbard model with different chemical potentials was determined.Comment: Revtex4, 11 pages, 7 figure

    Interlayer Exchange Coupling Mediated by Valence Band Electrons

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    The interlayer exchange coupling mediated by valence band electrons in all-semiconductor IV-VI magnetic/nonmagnetic superlattices is studied theoretically. A 3D tight-binding model, accounting for the band and magnetic structure of the constituent superlattice components is used to calculate the spin-dependent part of the total electronic energy. The antiferromagnetic coupling between ferromagnetic layers in EuS/PbS superlattices is obtained, in agreement with the experimental evidences. The results obtained for the coupling between antiferromagnetic layers in EuTe/PbTe superlattices are also presented.Comment: 8 pages, 6 figures, to be submitted to Phys.Rev.

    Leading logarithmic QCD corrections to the B_s --> \gamma \gamma decays in the two Higgs doublet model

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    We calculate the leading logarithmic QCD corrections to the decay B_s --> \gamma \gamma in the two Higgs doublet model (2HDM) including O_7 type long distance effects and estimate the restrictions of the 2HDM parameters, tan\beta and m_H, using the experimental data of B --> X_s \gamma decay provided by the CLEO collaboration. A lower bound for the charged Higgs mass m_H as a function of the renormalization scale \mu is given for 2HDM model II. We further present the dependencies of the branching ratio Br(B_s --> \gamma \gamma) and the ratio |A^{+}|^2/|A^{-}|^2 on m_H and tan\beta including leading logarithmic QCD corrections. The dependence on the renormalization scale is found to be strong for both ratios. An additional uncertainty arises from the variation of the parameters of the bound state model, (m_b, \bar{\Lambda}_s). We see, that to look for charged Higgs effects the measurement of the branching ratio Br(B_s --> \gamma \gamma) is promising.Comment: 25 pages, 19 figures (required epsf.sty

    Anisotropy of the Mobility of Pentacene from Frustration

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    The bandstructure of pentacene is calculated using first-principles density functional theory. A large anisotropy of the hole and electron effective masses within the molecular planes is found. The band dispersion of the HOMO and the LUMO is analyzed with the help of a tight-binding fit. The anisotropy is shown to be intimately related to the herringbone structure.Comment: Accepted for publication in Synthetic Metal

    Enhanced Bound State Formation in Two Dimensions via Stripe-Like Hopping Anisotropies

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    We have investigated two-electron bound state formation in a square two-dimensional t-J-U model with hopping anisotropies for zero electron density; these anisotropies are introduced to mimic the hopping energies similar to those expected in stripe-like arrangements of holes and spins found in various transition metal oxides. In this report we provide analytical solutions to this problem, and thus demonstrate that bound-state formation occurs at a critical exchange coupling, J_c, that decreases to zero in the limit of extreme hopping anisotropy t_y/t_x -> 0. This result should be contrasted with J_c/t = 2 for either a one-dimensional chain, or a two-dimensional plane with isotropic hopping. Most importantly, this behaviour is found to be qualitatively similar to that of two electrons on the two-leg ladder problem in the limit of t_interchain/t_intrachain -> 0. Using the latter result as guidance, we have evaluated the pair correlation function, thus determining that the bound state corresponds to one electron moving along one chain, with the second electron moving along the opposite chain, similar to two electrons confined to move along parallel, neighbouring, metallic stripes. We emphasize that the above results are not restricted to the zero density limit - we have completed an exact diagonalization study of two holes in a 12 X 2 two-leg ladder described by the t-J model and have found that the above-mentioned lowering of the binding energy with hopping anisotropy persists near half filling.Comment: 6 pages, 3 eps figure
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