相关论文: Self-diffusion of adatoms, dimers, and vacancies o…

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…

Employing first principles total energy calculations we have studied the behavior of Ga and Al adatoms on the GaAs(001)-beta2 surface. The adsorption site and two relevant diffusion channels are identified. The channels are characterized by…

We have calculated the vibrational dynamics and thermodynamics for Cu adatom hopping on terraces and near step edges on Cu(100) and Cu(110), using the embedded atom method for the interatomic potential. The local vibrational densities of…

The surface diffusion of Cu adatoms in the presence of an adisland at FCC or HCP sites on Cu(111) is studied using the EAM potential derived by Mishin {\it et al.} [Phys. Rev. B {\bf 63} 224106 (2001)]. The diffusion rates along straight…

In this paper we use density-functional theory calculations to analyze both the stability and diffusion of Cu adatoms near and on the H-passivated Si(001) surface. Two different Cu sources are considered: depositing Cu from vacuum, and…

Using the plane wave pseudopotential method we performed density functional theory calculations on the stability of steps and self-diffusion processes on Ag(100). Our calculated step formation energies show that the {111}-faceted step is…

Calculations of the diffusion of a Au adatom on the dimer reconstructed Si(100)-2x1 surface reveal an interesting mechanism that differs significantly from a direct path between optimal binding sites, which are located in between dimer…

The puzzling experimental observations of Ag addimer formation on the Si(100) surface upon vapor deposition at low temperature, even as low as 140 K, reported by Huang et al. [Phys. Chem. Chem. Phys. 2021, 23, 4161], is explained by facile…

The rate of diffusion of a Cu adatom on the Cu(100) surface is calculated using thermodynamic integration within the transition state theory. The results are found to be in excellent agreement with the essentially exact values from…

Using density-functional theory we investigate several properties of Al(111), Al(100), Al(110), and stepped Al(111) surfaces. We report results of formation energies of surfaces, steps, adatoms, and vacancies. For the adsorption and…

We develop a version of the vacancy mediated tracer diffusion model, which follows the properties of the physical system of In atoms diffusing within the top layer of Cu(001) terraces. This model differs from the classical tracer diffusion…

Atomic diffusion is usually understood as a succession of random, independent displacements of an adatom over the surface's potential energy landscape. Nevertheless, an analysis of Molecular Dynamics simulations of self-diffusion on Cu(111)…

The motion of molecules on solid surfaces is of interest for technological applications such as catalysis and lubrication, but it is also a theoretical challenge at a more fundamental level. The concept of activation barriers is very…

We performed molecular statics calculations of energy barriers for adatom moves in the vicinity of steps on Pt(111) surface. We used the semi-empirical many-body Rosato--Guillope--Legrand potential and we systematically calculated barriers…

The results of a density-functional-theory study of the formation energies of (100)- and (111)-faceted steps on the Pt(111) surface, as well as of the barrier for diffusion of an adatom on the flat surface, are presented. The step formation…

We study the dynamics of adatoms in a model of vicinal (11m) fcc metal surfaces. We examine the role of different diffusion mechanisms and their implications to surface growth. In particular, we study the effect of steps and kinks on adatom…

Diffusion properties of a self-avoiding polymer embedded in regularly distributed obstacles with spacing a=20 and confined in two dimensions is studied numerically using the extended bond fluctuation method which we have developed recently.…

It has been shown in experiments that self-climb of prismatic dislocation loops by pipe diffusion plays important roles in their dynamical behaviors, e.g., coarsening of prismatic loops upon annealing, as well as the physical and mechanical…

Electromigration-induced flow of islands and voids on the Cu(001) surface is studied at the atomic scale. The basic drift mechanisms are identified using a complete set of energy barriers for adatom hopping on the Cu(001) surface, combined…

Diffusion of Ga adatom at the As rich, low temperature c(4$\times$4) reconstructions of GaAs(001) surface is analyzed. We use known energy landscape for the motion of Ga adatom at two different $\alpha$ and $\beta$ surface phases to…