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

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

Energetics of Hydrogen Chemisorbed on Cu(110): A First Principlies Calculations Study

In the current study we present a potential energy surface (PES)for atomic hydrogen chemisorbed on Cu(110)at Θ=1/8 monolayer ~ML! obtained from a plane-wave, gradient-corrected, density functional calculation. This PES is markedly different from and significantly more complex than that predicted by empirical embedded atom method (EAM) calculations. Our results, for example, suggest strongly that the hollow (HL)site is not the preferred binding site for this system. In our calculations, both the short bridge (SB)and pseudo-threefold sites are energetically more favorable than the hollow (HL)site. Energetically, we find the SB site to be slightly lower (30 meV)than the pseudo-threefold site. We also find, however, that the calculated vibrational frequencies for the pseudo-threefold site agree more closely with experimental electron energy loss data than for the SB site. In view of the relatively flat region between adjacent pseudo-threefold sites along the cross-channel [001]direction, we speculate that the hydrogen atom motion at low coverages may be two-dimensional rather than quasi-one-dimensional in character

Electronic structure of the (111) and (-1-1-1) surfaces of cubic BN: A local-density-functional ab initio study

We present ab initio local-density-functional electronic structure calculations for the (111) and (-1-1-1) surfaces of cubic BN. The energetically stable reconstructions, namely the N adatom, N3 triangle models on the (111), the (2x1), boron and nitrogen triangle patterns on the (-1-1-1) surface are investigated. Band structure and properties of the surface states are discussed in detail.Comment: 8 pages, 12 figure

Contributors of the Summer Issue/Notes

Notes by William G. Greif, Louis Albert Hafner, William T. Huston, Maurice J. Moriarty, F. Richard Kramer, and George J. Murphy, Jr

Total energy calculation of high pressure selenium: The origin of incommensurate modulations in Se-IV and the instability of proposed Se-II

We present calculation of the high pressure crystal structures in selenium, including rational approximants to the recently reported incommensurate phases. We show how the incommensurate phases can be intuitively explained in terms of imaginary phonon frequencies arising from Kohn anomalies in the putative undistorted phase. We also find inconsistencies between the calculated and experimental Se-II phase - the calculations show it to be a metastable metal while the experiment finds a stable semiconductor. We propose that the experimentally reported structure is probably in error.Comment: 4 pages 4 figure

High-efficiency quantum interrogation measurements via the quantum Zeno effect

The phenomenon of quantum interrogation allows one to optically detect the presence of an absorbing object, without the measuring light interacting with it. In an application of the quantum Zeno effect, the object inhibits the otherwise coherent evolution of the light, such that the probability that an interrogating photon is absorbed can in principle be arbitrarily small. We have implemented this technique, demonstrating efficiencies exceeding the 50% theoretical-maximum of the original ``interaction-free'' measurement proposal. We have also predicted and experimentally verified a previously unsuspected dependence on loss; efficiencies of up to 73% were observed and the feasibility of efficiencies up to 85% was demonstrated.Comment: 4 pages, 3 postscript figures. To appear in Phys. Rev. Lett; submitted June 11, 199