6,873 research outputs found
Rate theory for correlated processes: Double-jumps in adatom diffusion
We study the rate of activated motion over multiple barriers, in particular
the correlated double-jump of an adatom diffusing on a missing-row
reconstructed Platinum (110) surface. We develop a Transition Path Theory,
showing that the activation energy is given by the minimum-energy trajectory
which succeeds in the double-jump. We explicitly calculate this trajectory
within an effective-medium molecular dynamics simulation. A cusp in the
acceptance region leads to a sqrt{T} prefactor for the activated rate of
double-jumps. Theory and numerical results agree
Partly Occupied Wannier Functions
We introduce a scheme for constructing partly occupied, maximally localized
Wannier functions (WFs) for both molecular and periodic systems. Compared to
the traditional occupied WFs the partly occupied WFs posses improved symmetry
and localization properties achieved through a bonding-antibonding closing
procedure. We demonstrate the equivalence between bonding-antibonding closure
and the minimization of the average spread of the WFs in the case of a benzene
molecule and a linear chain of Pt atoms. The general applicability of the
method is demonstrated through the calculation of WFs for a metallic system
with an impurity: a Pt wire with a hydrogen molecular bridge.Comment: 5 pages, 4 figure
Simulations of energetic beam deposition: from picoseconds to seconds
We present a new method for simulating crystal growth by energetic beam
deposition. The method combines a Kinetic Monte-Carlo simulation for the
thermal surface diffusion with a small scale molecular dynamics simulation of
every single deposition event. We have implemented the method using the
effective medium theory as a model potential for the atomic interactions, and
present simulations for Ag/Ag(111) and Pt/Pt(111) for incoming energies up to
35 eV. The method is capable of following the growth of several monolayers at
realistic growth rates of 1 monolayer per second, correctly accounting for both
energy-induced atomic mobility and thermal surface diffusion. We find that the
energy influences island and step densities and can induce layer-by-layer
growth. We find an optimal energy for layer-by-layer growth (25 eV for Ag),
which correlates with where the net impact-induced downward interlayer
transport is at a maximum. A high step density is needed for energy induced
layer-by-layer growth, hence the effect dies away at increased temperatures,
where thermal surface diffusion reduces the step density. As part of the
development of the method, we present molecular dynamics simulations of single
atom-surface collisions on flat parts of the surface and near straight steps,
we identify microscopic mechanisms by which the energy influences the growth,
and we discuss the nature of the energy-induced atomic mobility
A Transfer Matrix for the Backbone Exponent of Two-Dimensional Percolation
Rephrasing the backbone of two-dimensional percolation as a monochromatic
path crossing problem, we investigate the latter by a transfer matrix approach.
Conformal invariance links the backbone dimension D_b to the highest eigenvalue
of the transfer matrix T, and we obtain the result D_b=1.6431 \pm 0.0006. For a
strip of width L, T is roughly of size 2^{3^L}, but we manage to reduce it to
\sim L!. We find that the value of D_b is stable with respect to inclusion of
additional ``blobs'' tangent to the backbone in a finite number of points.Comment: 19 page
Anomalous conductance oscillations and half-metallicity in atomic Ag-O chains
Using spin density functional theory we study the electronic and magnetic
properties of atomically thin, suspended chains containing silver and oxygen
atoms in an alternating sequence. Chains longer than 4 atoms develop a
half-metallic ground state implying fully spin polarized charge carriers. The
conductances of the chains exhibit weak even-odd oscillations around an
anomalously low value of 0.1G_0 (G_0 = 2e^2h) which coincide with the averaged
experimental conductance in the long chain limit. The unusual conductance
properties are explained in terms of a resonating-chain model which takes the
reflection probability and phase-shift of a single bulk-chain interface as the
only input. The model also explains the conductance oscillations for other
metallic chains.Comment: 5 pages, 4 figure
Finite average lengths in critical loop models
A relation between the average length of loops and their free energy is
obtained for a variety of O(n)-type models on two-dimensional lattices, by
extending to finite temperatures a calculation due to Kast. We show that the
(number) averaged loop length L stays finite for all non-zero fugacities n, and
in particular it does not diverge upon entering the critical regime n -> 2+.
Fully packed loop (FPL) models with n=2 seem to obey the simple relation L = 3
L_min, where L_min is the smallest loop length allowed by the underlying
lattice. We demonstrate this analytically for the FPL model on the honeycomb
lattice and for the 4-state Potts model on the square lattice, and based on
numerical estimates obtained from a transfer matrix method we conjecture that
this is also true for the two-flavour FPL model on the square lattice. We
present in addition numerical results for the average loop length on the three
critical branches (compact, dense and dilute) of the O(n) model on the
honeycomb lattice, and discuss the limit n -> 0. Contact is made with the
predictions for the distribution of loop lengths obtained by conformal
invariance methods.Comment: 20 pages of LaTeX including 3 figure
Dislocation Kinks in Copper: Widths, Barriers, Effective Masses, and Quantum Tunneling
We calculate the widths, migration barriers, effective masses, and quantum
tunneling rates of kinks and jogs in extended screw dislocations in copper,
using an effective medium theory interatomic potential. The energy barriers and
effective masses for moving a unit jog one lattice constant are close to
typical atomic energies and masses: tunneling will be rare. The energy barriers
and effective masses for the motion of kinks are unexpectedly small due to the
spreading of the kinks over a large number of atoms. The effective masses of
the kinks are so small that quantum fluctuations will be important. We discuss
implications for quantum creep, kink--based tunneling centers, and Kondo
resonances
Mechanical properties and formation mechanisms of a wire of single gold atoms
A scanning tunneling microscope (STM) supplemented with a force sensor is
used to study the mechanical properties of a novel metallic nanostructure: a
freely suspended chain of single gold atoms. We find that the bond strength of
the nanowire is about twice that of a bulk metallic bond. We perform ab initio
calculations of the force at chain fracture and compare quantitatively with
experimental measurements. The observed mechanical failure and nanoelastic
processes involved during atomic wire fabrication are investigated using
molecular dynamics (MD) simulations, and we find that the total effective
stiffness of the nanostructure is strongly affected by the detailed local
atomic arrangement at the chain bases.Comment: To be published in Phys. Rev. Lett. 4 pages with 3 figure
On three-point connectivity in two-dimensional percolation
We argue the exact universal result for the three-point connectivity of
critical percolation in two dimensions. Predictions for Potts clusters and for
the scaling limit below p_c are also given.Comment: 10 pages, 1 figur
- …