相关论文: Indirect Mechanism of Au adatom Diffusion on the S…

Electronic excitations near the surface of water ice lead to the desorption of adsorbed molecules, through a so far debated mechanism. A systematic study of photon-induced indirect desorption, revealed by the spectral dependence of the…

We analyse the dynamics of a two dimensional system of interacting active dumbbells. We characterise the mean-square displacement, linear response function and deviation from the equilibrium fluctuation-dissipation theorem as a function of…

Diffusion is a fundamental physical phenomenon with critical applications in fields such as metallurgy, cell biology, and population dynamics. While standard diffusion is well-understood, anomalous diffusion often requires complex non-local…

While the diffusion of hydrogen on silicon surfaces has been relatively well characterised both experimentally and theoretically, the diffusion around corners between surfaces, as will be found on nanowires and nanostructures, has not been…

With the use of the "two-fluid model", we discuss anomalous diffusion induced by active force dipoles in viscoelastic media. Active force dipoles, such as proteins and bacteria, generate non-thermal fluctuating flows that lead to a…

We investigate the dissociation of O2 on Pb(111) surface using first-principles calculations. It is found that in a practical high-vacuum environment, the adsorption of molecular O2 takes place on clean Pb surfaces only at low temperatures…

Anatase is a metastable polymorph of TiO$_2$. In contrast to the more widely-studied TiO$_2$ rutile, O vacancies (V$_\mathrm O$'s) are not stable at the anatase (101) surface. Low-temperature STM shows that surface V$_\mathrm O$'s, created…

In this work we investigate the dissociation of CO$_2$ on Cu(110) by performing density functional theory calculations using the vdW-DF2 exchange-correlation functional, with a potential energy surface parameterized using artificial neural…

First-principles atomistic molecular dynamics simulation in the micro-canonical and canonical ensembles has been used to study the diffusion of interstitial hydrogen in $\alpha$-iron. Hydrogen to Iron ratios between $\theta=1/16 and 1/2…

We report an experimental refinement of the local charge density at the Si (111) 7x7 surface utilizing a combination of x-ray and high energy electron diffraction. By perturbing about a bond-centered pseudoatom model, we find experimentally…

Renewed focus on the P-Si system due to its potential application in quantum computing and self-directed growth of molecular wires, has led us to study structural changes induced by P upon placement on Si(001)-$p(2\times 1)$. Using…

In this letter, we study enhanced-retarded diffusion of oxygen in doped silicon by means of first principle calculations. We found that the migration of oxygen dimers can not be significantly affected by strain, doping type or rate. We…

Metals exhibit nonequilibrium electron and lattice subsystems at transient times following femtosecond laser excitation. In the past four decades, various optical spectroscopy and time-resolved diffraction methods have been used to study…

Anomaly-diffusing energy balance models (AD-EBM) are routinely employed to analyze and emulate the warming response of both observed and simulated Earth systems. We demonstrate a deficiency in common multi-layer as well as…

The variation of the work function upon carbon adsorption on the reconstructed Au(110) surface is measured experimentally and compared to density functional calculations. The adsorption dynamics is simulated with ab-initio molecular…

Modelling diffusion processes on dynamic contact networks is an important research area for epidemiology, marketing, cybersecurity, and ecology. However, current diffusion models cannot capture transmissions occurring for indirect…

Over the last couple of decades, deep eutectic solvents (DESs) have emerged as novel alternatives to ionic liquids that are extensively used in synthesis of innovative materials, metal processing, catalysis, etc. However, their usage is…

We propose a new structural model for the Si(111)-(5x2)-Au reconstruction. The model incorporates a new experimental value of 0.6 monolayer for the coverage of gold atoms, equivalent to six gold atoms per 5x2 cell. Five main theoretical…

We theoretically and numerically investigate the transport of active colloids to target regions, delimited by asymmetric energy barriers. We show that it is possible to introduce a generalized effective temperature that is related to the…

We present a systematic study of the atomic and electronic structure of the Si(111)-(5x2)-Au reconstruction using first-principles electronic structure calculations based on the density functional theory. We analyze the structural models…