Two Dimensional Ir-Cluster Lattices on Moir\'e of Graphene with Ir(111)

Lattices of Ir clusters have been grown by vapor phase deposition on graphene moir\'{e}s on Ir(111). The clusters are highly ordered, spatially and thermally stable below 500K. Their narrow size distribution is tunable from 4 to about 130 atoms. A model for cluster binding to the graphene is presented based on scanning tunneling microscopy and density functional theory. The proposed binding mechanism suggests that similar cluster lattices might be grown of materials other than Ir.Comment: Submitted to PRL on 27Apr0

Adlayer core-level shifts of random metal overlayers on transition-metal substrates

We calculate the difference of the ionization energies of a core-electron of a surface alloy, i.e., a B-atom in a A_(1-x) B_x overlayer on a fcc-B(001)-substrate, and a core-electron of the clean fcc-B(001) surface using density-functional-theory. We analyze the initial-state contributions and the screening effects induced by the core hole, and study the influence of the alloy composition for a number of noble metal-transition metal systems. Data are presented for Cu_(1-x)Pd_x/Pd(001), Ag_(1-x) Pd_x/Pd(001), Pd_(1-x) Cu_x/Cu(001), and Pd_(1-x) Ag_x/Ag(001), changing x from 0 to 100 %. Our analysis clearly indicates the importance of final-state screening effects for the interpretation of measured core-level shifts. Calculated deviations from the initial-state trends are explained in terms of the change of inter- and intra-atomic screening upon alloying. A possible role of alloying on the chemical reactivity of metal surfaces is discussed.Comment: 4 pages, 2 figures, Phys. Rev. Letters, to appear in Feb. 199

A Full-Potential-Linearized-Augmented-Plane-Wave Electronic Structure Study of delta-Plutonium and the (001) Surface

The electronic and geometric properties of bulk fcc delta-plutonium and the quantum size effects in the surface energies and the work functions of the (001) ultra thin films (UTF) up to 7 layers have been investigated with periodic density functional theory calculations within the full-potential linearized augmented-plane wave (FP-LAPW) approach as implemented in the WIEN2k package. Our calculated equilibrium atomic volume of 178.3 a.u.^3 and bulk modulus of 24.9 GPa at the fully relativistic level of theory, i.e. spin-polarization and spin-orbit coupling included, are in good agreement with the experimental values of 168.2 a.u.^3 and 25 GPa (593 K), respectively. The calculated equilibrium lattice constants at different levels of approximation are used in the surface properties calculations for the thin films. The surface energy is found to be rapidly converged with the semi-infinite surface energy predicted to be 0.692eV at the fully-relativistic level.Comment: 27 pages,8 figure

Surface relaxation and ferromagnetism of Rh(001)

The significant discrepancy between first-principles calculations and experimental analyses for the relaxation of the (001) surface of rhodium has been a puzzle for some years. In this paper we present density functional theory calculations using the local-density approximation and the generalized gradient approximation of the exchange-correlation functional. We investigate the thermal expansion of the surface and the possibility of surface magnetism. The results throw light on several, hitherto overlooked, aspects of metal surfaces. We find, that, when the free energy is considered, density-functional theory provides results in good agreement with experiments.Comment: 6 pages, 4 figures, submitted to Phys. Rev. Lett. (April 28, 1996

Strain-Dependence of Surface Diffusion: Ag on Ag(111) and Pt(111)

Using density-functional theory with the local-density approximation and the generalized gradient approximation we compute the energy barriers for surface diffusion for Ag on Pt(111), Ag on one monolayer of Ag on Pt(111), and Ag on Ag(111). The diffusion barrier for Ag on Ag(111) is found to increase linearly with increasing lattice constant. We also discuss the reconstruction that has been found experimentally when two Ag layers are deposited on Pt(111). Our calculations explain why this strain driven reconstruction occurs only after two Ag layers have been deposited.Comment: 4 pages, 3 figures, Phys. Rev. B 55 (1997), in pres

Diffusion of Pt dimers on Pt(111)

We report the results of a density-functional study of the diffusion of Pt dimers on the (111) surface of Pt. The calculated activation energy of 0.37 eV is in {\em exact} agreement with the recent experiment of Kyuno {\em et al.} \protect{[}Surf. Sci. {\bf 397}, 191 (1998)\protect{]}. Our calculations establish that the dimers are mobile at temperatures of interest for adatom diffusion, and thus contribute to mass transport. They also indicate that the diffusion path for dimers consists of a sequence of one-atom and (concerted) two-atom jumps.Comment: Pour pages postscript formatted, including one figure; submitted to Physical Review B; other papers of interest can be found at url http://www.centrcn.umontreal.ca/~lewi

On the O II ground configuration energy levels

The most accurate way to measure the energy levels for the O II 2p^3 ground configuration has been from the forbidden lines in planetary nebulae. We present an analysis of modern planetary nebula data that nicely constrain the splitting within the ^2D term and the separation of this term from the ground ^4S_{3/2} level. We extend this method to H II regions using high-resolution spectroscopy of the Orion nebula, covering all six visible transitions within the ground configuration. These data confirm the splitting of the ^2D term while additionally constraining the splitting of the ^2P term. The energies of the ^2P and ^2D terms relative to the ground (^4S) term are constrained by requiring that all six lines give the same radial velocity, consistent with independent limits placed on the motion of the O+ gas and the planetary nebula data.Comment: 20 pages, 3 figures. To be published in Ap

Damping of differential rotation in neutron stars

We derive the transport relaxation times for quasiparticle-vortex scattering processes via nuclear force, relevant for the damping of differential rotation of superfluids in the quantum liquid core of a neutron star. The proton scattering off the neutron vortices provides the dominant resistive force on the vortex lattice at all relevant temperatures in the phase where neutrons only are in the paired state. If protons are superconducting, a small fraction of hyperons and resonances in the normal state would be the dominant source of friction on neutron and proton vortex lattices at the core temperatures $T\ge 10^{7}$ K.Comment: 5 pages, Revtex, Phys. Rev. D 58, Rapid Communication, in pres

Slabs of stabilized jellium: Quantum-size and self-compression effects

We examine thin films of two simple metals (aluminum and lithium) in the stabilized jellium model, a modification of the regular jellium model in which a constant potential is added inside the metal to stabilize the system for a given background density. We investigate quantum-size effects on the surface energy and the work function. For a given film thickness we also evaluate the density yielding energy stability, which is found to be slightly higher than the equilibrium density of the bulk system and to approach this value in the limit of thick slabs. A comparison of our self-consistent calculations with the predictions of the liquid-drop model shows the validity of this model.Comment: 7 pages, 6 figures, to appear in Phys. Rev.

Inhibited Al diffusion and growth roughening on Ga-coated Al (100)

Ab initio calculations indicate that the ground state for Ga adsorption on Al (100) is on-surface with local unit coverage. On Ga-coated Al (100), the bridge diffusion barrier for Al is large, but the Al$\rightarrow$Ga {\it exchange barrier is zero}: the ensuing incorporation of randomly deposited Al's into the Ga overlayer realizes a percolation network, efficiently recoated by Ga atoms. Based on calculated energetics, we predict rough surface growth at all temperatures; modeling the growth by a random deposition model with partial relaxation, we find a power-law divergent roughness $w\sim t^{\,0.07\pm0.02}$.Comment: 4 pages RevTeX-twocolumn, no figures. to appear in Phys. Rev. Lett., July 199