CO adsorption on metal surfaces: a hybrid functional study with plane wave basis set

We present a detailed study of the adsorption of CO on Cu, Rh, and Pt (111) surfaces in top and hollow sites. The study has been performed using the local density approximation, the gradient corrected functional PBE, and the hybrid Hartree-Fock density functionals PBE0 and HSE03 within the framework of generalized Kohn-Sham density functional theory using a plane-wave basis set. As expected, the LDA and GGA functionals show a tendency to favor the hollow sites, at variance with experimental findings that give the top site as the most stable adsorption site. The PBE0 and HSE03 functionals reduce this tendency. In fact, they predict the correct adsorption site for Cu and Rh but fail for Pt. But even in this case, the hybrid functional destabilizes the hollow site by 50 meV compared to the PBE functional. The results of the total energy calculations are presented along with an analysis of the projected density of states.Comment: 32 pages, 6 tables, 3 figures. (Re)Submitted to Phys. Rev. B; LDA results added in the tables; minor changes in the tex

Freezing of Simple Liquid Metals

Freezing of simple liquid metals and the relative stabilities of competing crystalline solids are investigated using thermodynamic perturbation theory, the interactions between ions being modeled by effective pair potentials derived from pseudopotential theory. The ionic free energy of the solid phase is calculated, to first order in the perturbation potential, using classical density-functional theory and an accurate approximation to the hard-sphere radial distribution function. Free energy calculations for Na, Mg, and Al yield well-defined freezing transitions and structural free energy differences for bcc, fcc, and hcp crystals in qualitative agreement with experiment.Comment: 8 pages, 4 figures, LaTeX with elsart.st

Immunonephelometric Determination of the Apolipoprotein A-II

Peer Reviewe

Communicating Mission and Building Library Brand Using Taglines, Slogans, or Logos

We live in a visual society. Everywhere you go, you can see various eye-catching logos, trademarks, service marks, and other identifying marks for organizations. These extend to the Internet, perhaps the most eye-appealing resource ever, where librarians increasingly use its power and reach to communicate with their publics using Flash, animated GIFs, and both audio and video messages

Generalized van der Waals theory of liquid-liquid phase transitions

In the framework of the thermodynamic perturbation theory for fluids we study how the phase diagram of an isotropic repulsive soft-core attractive potential, where a liquid-liquid phase transition exists in addition to the standard gas-liquid phase transition, changes by varying the parameters of the potential. We show that existence of the liquid-liquid transition is determined by the interplay of the parameters of the potential and the structure of a reference liquid.Comment: 5 pages, 6 figure

Against Secrecy: The Social Cost of International Dispute Settlement

For decades, the scope of international legal commitments has expanded to cover policy areas previously considered to be exclusive sovereign domains of the State. In tandem with expanding scope there has been a decisive shift of authority and decision-making power to legal actors across many domains of public international law-such as in public finance, human rights, investment, and environmental regulation