Related papers: Monte Carlo study of Si(111) homoepitaxy
We describe a recently discovered stable planar surface of silicon, Si(114). This high-index surface, oriented 19.5 degrees away from (001) toward (111), undergoes a 2x1 reconstruction. We propose a complete model for the reconstructed…
We model shell formation of core-shell noble metal nanoparticles. A recently developed kinetic Monte Carlo approach is utilized to reproduce growth morphologies realized in recent experiments on core-shell nanoparticle synthesis, which…
We present a unified model of compound semiconductor growth based on kinetic Monte Carlo simulations in tandem with new experimental results that can describe and predict the mechanisms for the formation of various types of nanostructures…
Colloidal droplets are used in a variety of practical applications. Some of these applications require particles of different sizes. These include medical diagnostic methods, the creation of photonic crystals, the formation of…
Homoepitaxial growth is unstable towards the formation of pyramidal mounds when interlayer transport is reduced due to activation barriers to hopping at step edges. Simulations of a lattice model and a continuum equation show that a small…
In this thesis we present a kinetic Monte Carlo model for the description of epitaxial graphene growth. Experimental results suggest a growth mechanism by which clusters of 5 carbon atoms are an intermediate species necessary for nucleation…
Based upon kinetic Monte Carlo simulations of crystallization in a simple polymer model we present a new picture of the mechanism by which the thickness of lamellar polymer crystals is constrained to a value close to the minimum…
Equilibrium adsorption of disk-like particles on patterned adhesive surfaces is studied using Monte Carlo simulations. The surface is represented as a two-dimensional plane with circular adhesive domains arranged either regularly or…
In this manuscript, we describe a new configurational bias Monte Carlo technique for the simulation of peptides. We focus on the biologically relevant cases of linear and cyclic peptides. Our approach leads to an efficient,…
We have performed a detailed Monte Carlo study of a diffusionless $(1+1)$-dimensional solid-on-solid model of particle deposition and evaporation that not only tunes the roughness of an equilibrium surface but also demonstrates the need for…
The results of numerical simulation using a classical Monte Carlo method with a kinematic accounting of the bosons concentration for a pseudospin model of orthonickelates are presented. Type of the phase transitions of the model…
A new method based on nesting Monte Carlo is developed to solve high-dimensional semi-linear PDEs. Convergence of the method is proved and its convergence rate studied. Results in high dimension for different kind of non-linearities show…
We present a lattice-gas (generalised Ising) model for liquid droplets on solid surfaces. The time evolution in the model involves two processes: (i) Single-particle moves which are determined by a kinetic Monte Carlo algorithm. These…
Electronic structure of the manganese oxide solid is studied by the quantum Monte Carlo (QMC) methods. The trial wavefunctions are built using orbitals from unrestricted Hartree-Fock and Density Functional Theory, and the electron-electron…
The steering effect on the growth of islands is investigated by combining molecular dynamics (MD) and kinetic Monte Carlo (KMC) simulations. Dynamics of depositing atoms and kinetics of atoms on a substrate are realized by MD and KMC,…
If a stochastic system during some periods of its evolution can be divided into non-interacting parts, the kinetics of each part can be simulated independently. We show that this can be used in the development of efficient Monte Carlo…
The growth of well-ordered Mn nanodots arrays on Si(111)-7*7 reconstructed surface was investigated by means of scanning tunneling microscopy (STM) as well as Kinetic Monte Carlo (KMC) simulation. Mn atoms deposited slowly onto elevated…
Using the catalytic CO oxidation at RuO2(110) as a showcase, we employ first-principles kinetic Monte Carlo simulations to illustrate the intricate effects on temperature programmed reaction spectroscopy data brought about by the mere…
In Single Photon Emission Computed Tomography (SPECT), 3D images usually reconstructed by performing a set of bidimensional (2D) analytical or iterative reconstructions can also be reconstructed using an iterative reconstruction algorithm…
The structure and energetics of the free surface of superfluid $^4$He are studied using the diffusion Monte Carlo method. Extending a previous calculation by Vall\'es and Schmidt, which used the Green's function Monte Carlo method, we study…