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We investigated the bond, electronic and magnetic behavior of adsorption Yttrium atoms on Lithium (110) surface using a combination of Bond-order-length-strength(BOLS) correlation and density-functional theory(DFT). We found that adsorption…
Actinide elements produce a plethora of interesting physical behaviors due to the 5f states. This review compiles and analyzes progress in understanding of the electronic and magnetic structure of the 5f states in actinide metals.…
Atoms at liquid metal surfaces are known to form layers parallel to the surface. We analyze the two-dimensional arrangement of atoms within such layers at the surface of liquid sodium, using ab initio molecular dynamics (MD) simulations…
An extended elastic eigenvector approach had earlier been developed to interpret ab-initio calculations of adatom interactions. It shows oscillating interactions as well as trio- and quarto (multisite) terms within clusters. It is now…
When surface state electrons scatter at perturbations, such as magnetic or nonmagnetic adatoms or clusters on surfaces, an electronic resonance, localized at the adatom site, can develop below the bottom of the surface state band for both…
We predict general trends for surface segregation in a binary metal cluster based on the difference between the atomic properties of the constituent elements. Considering the attractive and repulsive contributions of the cohesive energy of…
We study small perturbations of diffusion processes in $\mathbb{R}^d$ that leave invariant a finite collection of hypersurfaces. Each surface is assumed to be repelling for the unperturbed process, and the unperturbed motion on each of the…
Since metallic surface states on (111) noble metals are free-electron like, their propagators can be evaluated analytically. Since they are well-screened, one can use simple tight-binding formalism to study their effects. The needed phase…
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…
We report on the structure and adsorption properties of Pd$_n$ ($n=1-4$) clusters supported on the rutile TiO$_2$ (110) surfaces with the possible presence of a surface oxygen vacancy or a subsurface Ti-interstitial atom. As predicted by…
The effect of edge and corner diffusions on the morphology and on the density of islands nucleated irreversibly on a flat substrate surface is studied. Without edge and corner diffusion, islands are fractal. As an edge diffusion constant…
In this article we investigate the asymptotic behavior of a new class of multi-dimensional diffusions in random environment. We introduce cut times in the spirit of the work done by Bolthausen, Sznitman and Zeitouni, see [4], in the…
Particle acceleration during magnetic reconnection is a long-standing topic in space, solar and astrophysical plasmas. Recent 3D particle-in-cell simulations of magnetic reconnection show that particles can leave flux ropes due to 3D…
Diverse magnetic and electronic properties of halogen-adsorbed silicene are investigated by the first-principles theoretical framework, including the adatom-diversified geometric structures, the atom-dominated energy bands, the spatial spin…
Moir\'e superstructures arising at twisted 2D interfaces have recently attracted the attention of the scientific community due to exotic quantum states and unique mechanical and tribological behaviors that they exhibit. Here, we predict the…
Irreversible adsorption of objects of different shapes and sizes on Euclidean, fractal and random lattices is studied. The adsorption process is modeled by using random sequential adsorption (RSA) algorithm. Objects are adsorbed on one-,…
In the author's previous paper (Zhang et al. 2022), exponential convergence was proved for the perfectly matched layers (PML) approximation of scattering problems with periodic surfaces in 2D. However, due to the overlapping of…
Assemblies of anisotropic particles commonly appear in studies of active many-body systems. However, in two dimensions, the geometric ramifications of the finite density of such objects are not entirely understood. To fully characterize…
Using the embedded-atom method, the structure of small copper clusters on Au(111) electrodes has been investigated both by static and dynamic calculations. By varying the size of roughly circular clusters, the edge energy per atom is…
Organic adlayers on inorganic substrates often contain adatoms, which can be incorporated within the adsorbed molecular species, forming two-dimensional metal-organic frameworks at the substrate surface. The interplay between native adatoms…