Related papers: Electronic Structure of a Chemisorbed Layer at Ele…

A detailed tight-binding analysis of the electron band structure of the CuO_2 plane of layered cuprates is performed within a sigma-band Hamiltonian including four orbitals - Cu3d_x^2-y^2, Cu4s, O2p_x, and O2p_y. Both the experimental and…

The ability of metal adsorption to transfer charge to the surface of single molecular carbon sheets is explored in this paper. Though other metals are considered we basically will deal with Lithium We concentrate on fairly small sheets and…

Mean-field theory and scaling arguments are presented to model polyelectrolyte adsorption from semi-dilute solutions onto charged surfaces. Using numerical solutions of the mean-field equations, we show that adsorption exists only for…

We report an ab initio evaluation of the surface energy of a simple metal, performed via a coupling-constant integration over the dynamical density-response function. The rapid rate of change of the electron density at the surface is…

The possibility of "orbitally selective Mott transitions" within a multiband Hubbard model, in which one orbital with large on-site electron-electron repulsion $U_1$ is insulating and another orbital, to which it is hybridized, with small…

A new scenario of thermalization process of the adsorbate attached at solid surfaces is proposed. The scenario is based on existence of electric dipole layer in which the electron wavefunctions extend over the positive ions. Thus the strong…

Hydrogen-bond networks govern molecular structure and function across chemistry, biology and materials science, yet their deterministic control at the atomic scale remains a central challenge (1-9).Here, we directly visualize how an…

The amorphous structure of nanoporous carbon electrodes in supercapacitors complicates the establishment of clear links between electrode geometry and capacitance. In this work, we examine how specific structural features govern charge…

We theoretically study electrostatic properties of electric double layer using a generalized Poisson-Boltzmann approach taking into account the orientational ordering of water dipoles and the excluded volume effect of water molecules as…

We consider a Hubbard-Anderson model which describes localized orbitals in five different sites hybridized both among themselves and with a continuum of extended states. A square planar geometry with an atom at the center is used to…

The equilibrium electric double layer (EDL) that surrounds the colloidal particles is determinant for the response of a suspension under a variety of static or alternating external fields. An ideal salt-free suspension is composed by the…

We propose a computationally lean, two-stage approach that reliably predicts self-assembly behavior of complex charged molecules on a metallic surfaces under electrochemical conditions. Stage one uses ab initio simulations to provide…

We apply the recently developed triangular tessellation technique as presented in [J. de Graaf et al., Phys. Rev. E 80, 051405 (2009)] to calculate the free energy associated with the adsorption of anisotropic colloidal particles at a flat…

Using density functional theory, we investigate the electronic structure of the alpha phase of an antimony monolayer in its isolated form and in contact to the (111) surface of gold. We demonstrate that the isolated single-layer actually…

We report how the electron transport through a solid-state metal/Gly-Gly-His tripeptide (GGH) monolayer/metal junction and the metal/GGH work function are modified by the GGH complexation with Cu2+ ions. Conducting AFM is used to measure…

Despite decades of intensive studies, the effective interactions between strongly charged colloids still remain elusive. Here we show that a strongly charged surface with a layer of condensed counter- ions behaves effectively as a…

A detailed understanding of the material response to rapid compression is challenging and demanding. For instance, the element gold under dynamic compression exhibits complex phase transformations where there exist some large discrepancies…

The behavior of electrolyte solutions close to a charged surface is studied theoretically. A modified Poisson-Boltzmann equation which takes into account the volume excluded by the ions in addition to the electrostatic interactions is…

The behaviour of rod-coil diblock copolymers close to a surface is discussed by using extended scaling methods. The copolymers are immersed in selective solvent such that the rods are likely to aggregate to gain energy. The rods are assumed…

We present a study of the solvation properties of model aqueous electrode interfaces. The exposed electrodes we study strongly bind water and have closed packed crystalline surfaces, which template an ordered water adlayer adjacent to the…