Related papers: Hindered surface diffusion of bonded molecular clu…
Although defect clusters are detrimental to electronic and mechanical properties of semiconductor materials, annihilation of such clusters is limited by their lack of thermal mobility due to high migration barriers. Here, we find that small…
Area-selective atomic layer deposition is a key technology for modern microelectronics as it eliminates alignment errors inherent to conventional approaches by enabling material deposition only in specific areas. Typically, the selectivity…
Extensive numerical simulation are reported for the structure and dynamics of large clusters on metal(100) surfaces. Different types of perimeter hopping processes makes center-of-mass of the cluster to follow a a random walk trajectory.…
We report a molecular dynamics simulation of a supercooled simple monatomic glass-forming liquid. It is found that the onset of the supercooled regime results in formation of distinct domains of slow diffusion which are confined to the…
Diffusion-limited cluster aggregation (DLCA) is a well established model for the formation of highly porous low-density non-equilibrium structures. One of the main conclusions of the previous studies considering this model is that the…
Codeposition of two molecular species [CuPc (donor) and PFP (acceptor)] on noble metal (111) surfaces leads to the self-assembly of an ordered mixed layer with maximized donor-acceptor contact area. The main driving force behind this…
Scanning tunneling microscopy combined with molecular dynamics simulations reveal a dislocation-mediated island diffusion mechanism for Cu on Ag(111), a highly mismatched system. Cluster motion is tracked with atomic precision at multiple…
Crystallization through vapor deposition is ubiquitous, and is inevitably influenced by impurities, which often impact the local structure. Interestingly, the effect of immobilizing some of the depositing particles themselves, which would…
Diffusion barriers for a cluster of three water molecules on Pd(111) have been estimated from ab-initio Density Functional Theory. A model for the diffusion of the trimer based in rotations yields a simple explanation of why the cluster can…
We study the collective diffusion in chain structures on anisotropic substrates like (112) bcc and (110) fcc surfaces with deep troughs in the substrate potential corrugation. These chain structures are aligned normal to the troughs and can…
A simple three-dimensional model of a fluid whose constituent particles interact via a short range attractive and long range repulsive potential is used to model the aggregation into large spherical-like clusters made up of hundreds of…
The annealing kinetics of mobile intrinsic defects is investigated by an ab initio method based on density functional theory. The interstitial-vacancy recombination, the diffusion of vacancies and interstitials to defect sinks (e.g.…
We report an experimental approach to control the position of molecular aggregates on surfaces by vacuum deposition. The control is accomplished by regulating the molecular density on the surface in a confined area. The diffusing molecules…
An approach based on He scattering is used to develop an atomic-level structural model for an epitaxially grown disordered sub-monolayer of Ag on Pt(111) at 38K. Quantum scattering calculations are used to fit structural models to the…
Surface diffusion on metal oxides is key in many areas of materials technology, yet it has been scarcely explored at the atomic scale. This work provides phenomenological insights from scanning tunneling microscopy on the link between…
Diffusion of Cu adatoms and dimers on Cu(111) and Ag(111) surfaces is analyzed basing on ab-initio surface potentials. As compared to the simple single adatom jumps that alternate between two states, dimers undergo more complex diffusion…
We develop a fully coupled theoretical description of dislocation dynamics on deformable crystalline surfaces, using continuum modeling and the amplitude-phase-field crystal (APFC) framework extended to curved geometries. We derive a…
Adsorption on a boundary line confining a monolayer of particles self-assembling into clusters is studied by MC simulations. We focus on a system of particles interacting via competing interaction potential in which effectively short-range…
Point defects affect material properties by altering electronic states and modifying local bonding environments. However, high-throughput first-principles simulations of point defects are costly due to large simulation cells and complex…
Large-scale atomistic calculations, using empirical potentials for modeling semiconductors, have been performed on a stressed system with linear surface defects like steps. Although the elastic limits of systems with surface defects remain…