31 research outputs found
Surface diffusion coefficients by thermodynamic integration: Cu on Cu(100)
The rate of diffusion of a Cu adatom on the Cu(100) surface is calculated
using thermodynamic integration within the transition state theory. The results
are found to be in excellent agreement with the essentially exact values from
molecular-dynamics simulations. The activation energy and related entropy are
shown to be effectively independent of temperature, thus establishing the
validity of the Arrhenius law over a wide range of temperatures. Our study
demonstrates the equivalence of diffusion rates calculated using thermodynamic
integration within the transition state theory and direct molecular-dynamics
simulations.Comment: 4 pages (revtex), two figures (postscript
Extended Classical Over-Barrier Model for Collisions of Highly Charged Ions with Conducting and Insulating Surfaces
We have extended the classical over-barrier model to simulate the
neutralization dynamics of highly charged ions interacting under grazing
incidence with conducting and insulating surfaces. Our calculations are based
on simple model rates for resonant and Auger transitions. We include effects
caused by the dielectric response of the target and, for insulators, localized
surface charges. Characteristic deviations regarding the charge transfer
processes from conducting and insulating targets to the ion are discussed. We
find good agreement with previously published experimental data for the image
energy gain of a variety of highly charged ions impinging on Au, Al, LiF and KI
crystals.Comment: 32 pages http://pikp28.uni-muenster.de/~ducree
Defect-induced perturbations of atomic monolayers on solid surfaces
We study long-range morphological changes in atomic monolayers on solid
substrates induced by different types of defects; e.g., by monoatomic steps in
the surface, or by the tip of an atomic force microscope (AFM), placed at some
distance above the substrate. Representing the monolayer in terms of a suitably
extended Frenkel-Kontorova-type model, we calculate the defect-induced density
profiles for several possible geometries. In case of an AFM tip, we also
determine the extra force exerted on the tip due to the tip-induced
de-homogenization of the monolayer.Comment: 4 pages, 2 figure
Surface Modifications by Field Induced Diffusion
By applying a voltage pulse to a scanning tunneling microscope tip the surface under the tip will be modified. We have in this paper taken a closer look at the model of electric field induced surface diffusion of adatoms including the van der Waals force as a contribution in formations of a mound on a surface. The dipole moment of an adatom is the sum of the surface induced dipole moment (which is constant) and the dipole moment due to electric field polarisation which depends on the strength and polarity of the electric field. The electric field is analytically modelled by a point charge over an infinite conducting flat surface. From this we calculate the force that cause adatoms to migrate. The calculated force is small for voltage used, typical 1 pN, but due to thermal vibration adatoms are hopping on the surface and even a small net force can be significant in the drift of adatoms. In this way we obtain a novel formula for a polarity dependent threshold voltage for mound formation on the surface for positive tip. Knowing the voltage of the pulse we then can calculate the radius of the formed mound. A threshold electric field for mound formation of about 2 V/nm is calculated. In addition, we found that van der Waals force is of importance for shorter distances and its contribution to the radial force on the adatoms has to be considered for distances smaller than 1.5 nm for commonly used voltages
Approaching the low-temperature limit in nucleation and two-dimensional growth of fcc (100) metal films Ag/Ag(100)
Resonance formation of hydrogenic levels in front of metal surfaces
The electronic self-energy of hydrogenic ions interacting with a jellium metal surface is studied within the fixed-ion approximation. A model framework is introduced that allows for the efficient computation of the complex ͑non-Hermitian͒ self-energy matrix in a large space of ͑bound͒ hydrogenic states. For the specific case of protons interacting with an aluminum surface, resonance energies and widths of dressed ionic states are obtained by diagonalizing the self-energy matrix. The hybridization properties of the dressed ionic states are analyzed. The self-energy of individual dressed states is found to converge rapidly with increasing dimension of the space of unperturbed hydrogen states. The resonance energies are compared to ͑1͒ energies obtained by diagonalizing only the direct couplings among the hydrogen states and ͑2͒ the real part of the diabatic ͑diag-onal͒ self-energy. This comparison demonstrates the pronounced effect that indirect couplings between hydrogen states via conduction band states have on the resonance energies at intermediate and small ion-surface distances. Our results for incident protons are confronted with the results of other ͑perturbative and nonperturbative͒ calculations of level shifts and widths in proton-surface interactions. Although we use a simplified electronic potential, we find good agreement with calculations employing more refined potentials