Related papers: Towards surface diffusion potential mapping on ato…
This Communication reports a geometrical factor that is necessary in the diffusion boundary condition across surface steps. Specifically, this factor relates adatom concentration to its spatial gradient at a surface step, and it describes…
An accurate prediction of the surface potential at the air-water interface is critical to calculating ion hydration free energies and electrochemical half-cell potentials. Using Density Functional Theory (DFT), model interfacial…
Nous avons analyse les distributions angulaires de la diffusion elastique pour differents systemes a des energies proches de la barriere de Coulomb au moyen d'un potentiel semi phenomenologique. Les distributions radiales calculees au moyen…
Diffraction of atoms from surfaces provides detailed insights into structures, interactions, and dynamical processes. However, currently the method is limited to measurements in reflection - diffraction through materials has only been…
A few years ago, diffraction of atoms by double slits and gratings was achieved for the first time, and standard optical wave-theory provided an excellent description of the experiments. More recently, diffraction of weakly bound molecules…
It is demonstrated that the description of surface-diffusion controlled dynamics via the phase-field method is less trivial than it appears at first sight. A seemingly straightforward approach previously used in the literature is shown to…
Using density-functional theory we compute the energy barriers and attempt frequencies for surface diffusion of Ag on Ag(111) with different lattice constants, and on an Ag adsorbate monolayer on Pt(111). We find that the attempt frequency…
For every $\alpha < \frac13$, we construct an explicit divergence-free vector field $\mathbf{b}(t,x)$ which is periodic in space and time and belongs to $C^0_t C^{\alpha}_x \cap C^{\alpha}_t C^0_x$ such that the corresponding scalar…
Binding energy of symmetric nuclear matter can be accessed straightforwardly with the textbook mass-formula and a sample of nuclear masses. We show that, with a minimally modified formula (along the lines of the droplet model), the symmetry…
We present results on tagged particle diffusion in a meso-scale lattice model for sheared amorphous material in athermal quasi-static conditions. We find a short time diffusive regime and a long time diffusive regime whose diffusion…
Atomistic modeling of thin-film processes provides an avenue not only for discovering key chemical mechanisms of the processes but also to extract quantitative metrics on the events and reactions taking place at the gas-surface interface.…
We analyze the phase diagram of a quantum particle confined to a finite chain, subject to a dissipative environment described by an Ohmic spectral function. Analytical and numerical techniques are employed to explore both the perturbative…
Tapping mode atomic force microscopy is a standard technique for inspection and analysis at the nanometer scale. The understanding of the non-linear dynamics of the system due to the tip sample interaction is an important prerequisite for a…
Predicting the adsorption affinity of a small molecule to a target surface is of importance to a range of fields, from catalysis to drug delivery and human safety, but a complex task to perform computationally when taking into account the…
Experimental quantum simulators have become large and complex enough that discovering new physics from the huge amount of measurement data can be quite challenging, especially when little theoretical understanding of the simulated model is…
The exceptional interest in improving the limitations of data storage, molecular electronics, and optoelectronics has promoted the development of an ever increasing number of techniques used to pattern polymers at micro and nanoscale. Most…
We study alchemical atomic energy partitioning as a method to estimate atomisation energies from atomic contributions which are defined in physically rigorous and general ways through use of the uniform electron gas as a joint reference. We…
The dynamics of a freely diffusing particle in a two-dimensional channel with cross sectional area $A(x)$, can be effectively described by a one-dimensional diffusion equation under the action of a potential of mean force $U(x)=-k_BT\ln…
Detection of dynamic surface displacements associated with local changes in material strain provides access to a number of phenomena and material properties. Contact resonance-enhanced methods of Atomic Force Microscopy (AFM) have been…
The change of the effective dimension of spacetime with the probed scale is a universal phenomenon shared by independent models of quantum gravity. Using tools of probability theory and multifractal geometry, we show how dimensional flow is…