72 research outputs found
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
Tractable non-local correlation density functionals for flat surfaces and slabs
A systematic approach for the construction of a density functional for van
der Waals interactions that also accounts for saturation effects is described,
i.e. one that is applicable at short distances. A very efficient method to
calculate the resulting expressions in the case of flat surfaces, a method
leading to an order reduction in computational complexity, is presented.
Results for the interaction of two parallel jellium slabs are shown to agree
with those of a recent RPA calculation (J.F. Dobson and J. Wang, Phys. Rev.
Lett. 82, 2123 1999). The method is easy to use; its input consists of the
electron density of the system, and we show that it can be successfully
approximated by the electron densities of the interacting fragments. Results
for the surface correlation energy of jellium compare very well with those of
other studies. The correlation-interaction energy between two parallel jellia
is calculated for all separations d, and substantial saturation effects are
predicted.Comment: 10 pages, 6 figure
Quantum size effects in Pb islands on Cu(111): Electronic-structure calculations
The appearance of "magic" heights of Pb islands grown on Cu(111) is studied
by self-consistent electronic structure calculations. The Cu(111) substrate is
modeled with a one-dimensional pseudopotential reproducing the essential
features, i.e. the band gap and the work function, of the Cu band structure in
the [111] direction. Pb islands are presented as stabilized jellium overlayers.
The experimental eigenenergies of the quantum well states confined in the Pb
overlayer are well reproduced. The total energy oscillates as a continuous
function of the overlayer thickness reflecting the electronic shell structure.
The energies for completed Pb monolayers show a modulated oscillatory pattern
reminiscent of the super-shell structure of clusters and nanowires. The energy
minima correlate remarkably well with the measured most probable heights of Pb
islands. The proper modeling of the substrate is crucial to set the
quantitative agreement.Comment: 4 pages, 4 figures. Submitte
Influence of adatom interactions on second layer nucleation
We develop a theory for the inclusion of adatom interactions in second layer
nucleation occurring in epitaxial growth. The interactions considered are due
to ring barriers between pairs of adatoms and binding energies of unstable
clusters. The theory is based on a master equation, which describes the time
development of microscopic states that are specified by cluster configurations
on top of an island. The transition rates are derived by scaling arguments and
tested against kinetic Monte-Carlo simulations. As an application we reanalyze
experiments to determine the step edge barrier for Ag/Pt(111).Comment: 4 pages, 4 figure
The process of irreversible nucleation in multilayer growth. I. Failure of the mean-field approach
The formation of stable dimers on top of terraces during epitaxial growth is
investigated in detail. In this paper we focus on mean-field theory, the
standard approach to study nucleation. Such theory is shown to be unsuitable
for the present problem, because it is equivalent to considering adatoms as
independent diffusing particles. This leads to an overestimate of the correct
nucleation rate by a factor N, which has a direct physical meaning: in average,
a visited lattice site is visited N times by a diffusing adatom. The dependence
of N on the size of the terrace and on the strength of step-edge barriers is
derived from well known results for random walks. The spatial distribution of
nucleation events is shown to be different from the mean-field prediction, for
the same physical reason. In the following paper we develop an exact treatment
of the problem.Comment: 19 pages, 3 figures. To appear in Phys. Rev.
Origin of the photoemission final-state effects in Bi2Sr2CaCu2O8 by very-low-energy electron diffraction
Very-low-energy electron diffraction with a support of full-potential band
calculations is used to achieve the energy positions, K// dispersions,
lifetimes and Fourier compositions of the photoemission final states in
Bi2Sr2CaCu2O8 at low excitation energies. Highly structured final states
explain the dramatic matrix element effects in photoemission. Intense c(2x2)
diffraction reveals a significant extrinsic contribution to the shadow Fermi
surface. The final-state diffraction effects can be utilized to tune the
photoemission experiment on specific valence states or Fermi surface replicas.Comment: 4 pages, 3 Postscript figures, submitted to Phys. Rev. Lett; major
revision
Irreversible nucleation in molecular beam epitaxy: From theory to experiments
Recently, the nucleation rate on top of a terrace during the irreversible
growth of a crystal surface by MBE has been determined exactly. In this paper
we go beyond the standard model usually employed to study the nucleation
process, and we analyze the qualitative and quantitative consequences of two
important additional physical ingredients: the nonuniformity of the
Ehrlich-Schwoebel barrier at the step-edge, because of the existence of kinks,
and the steering effects, due to the interaction between the atoms of the flux
and the substrate. We apply our results to typical experiments of second layer
nucleation.Comment: 11 pages. Table I corrected and one appendix added. To be published
in Phys. Rev. B (scheduled issue: 15 February 2003
Collisionless hydrodynamics for 1D motion of inhomogeneous degenerate electron gases: equivalence of two recent descriptions
Recently I. Tokatly and O. Pankratov (''TP'', Phys. Rev. B 60, 15550 (1999))
used velocity moments of a semiclassical kinetic equation to derive a
hydrodynamic description of electron motion in a degenerate electron gas.
Independently, the present authors (Theochem 501-502, 327 (2000)) used
considerations arising from the Harmonic Potential Theorem (Phys. Rev. Lett.
73, 2244 (1994)) to generate a new form of high-frequency hydrodynamics for
inhomogeneous degenerate electron gases (HPT-N3 hydrodynamics). We show here
that TP hydrodynamics yields HPT-N3 hydrodynamics when linearized about a
Thomas-Fermi groundstate with one-dimensional spatial inhomnogeneity.Comment: 17p
CO adsorption on neutral iridium clusters
The adsorption of carbon monoxide on neutral iridium clusters in the size
range of n = 3 to 21 atoms is investigated with infrared multiple photon
dissociation spectroscopy. For each cluster size only a single v(CO) band is
present with frequencies in the range between 1962 cm-1 (n = 8) and 1985 cm-1
(n = 18) which can be attributed to an atop binding geometry. This behaviour is
compared to the CO binding geometries on clusters of other group 9 and 10
transition metals as well as to that on extended surfaces. The preference of Ir
for atop binding is rationalized by relativistic effects on the electronic
structure of the later 5d metals
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