相关论文: Broken-Bond Rule for the Surface Energies of Noble…

We apply the Green's function based full-potential screened Korringa-Kohn-Rostoker method in conjunction with the local density approximation to study the surface energies of the noble and the fcc transition and $sp$ metals. The orientation…

In our recent works, we used a nearest-neighbor broken bond (NNBB) model to fit the surface energy of Pt, Pd, and Au surfaces [Adv. Theory Simul. 1800127 (2018)]. It was verified that this model could describe the surface energies of above…

Motivated by often contradictory literature reports on size dependence of surface energy of gold nanoparticles, we performed an atomistic study combining molecular dynamics and \textit{ab initio} calculations. We show that in the case of Au…

In this Letter we present first principle calculation of surface energies of rock-salt (B1), zinc-blende (B3), and wurtzite (B4) AlN allotropes. Out of several low-index facets, the highest energies are obtained for mono-atomic surfaces…

A recent tight-binding scheme provides a method for extending the results of first principles calculations to regimes involving $10^2 - 10^3$ atoms in a unit cell. The method uses an analytic set of two-center, non-orthogonal tight-binding…

During the fracture of nanocontacts gold spontaneously forms freely suspended chains of atoms, which is not observed for the iso-electronic noble metals Ag and Cu. Au also differs from Ag and Cu in forming reconstructions at its low-index…

A recent experiment has reported that body-centered cubic (bcc)-structured Ag is realized by bending face-centered cubic (fcc)-structured Ag nanowires [S. Sun {\it et al}., Phys. Rev. Lett. {\bf 128}, 015701 (2022)]. However, the bcc phase…

Recent experiments on model catalysts have shown that Ag-Cu alloys have improved selectivity with respect to pure silver for ethylene epoxidation. In this paper we review our first-principles investigations on the (111) surface of this…

Surface alloying is a straightforward route to control and modify the structure and electronic properties of surfaces. Here, We present a systematical study on the structural and electronic properties of three novel rare earth-based…

The Kondo temperature $T_K$ of single Co adatoms on monolayers of Ag on Cu and Au(111) is determined using Scanning Tunneling Spectroscopy. $T_K$ of Co on a single monolayer of Ag on either substrate is essentially the same as that of Co on…

Core-electron x-ray photoelectron spectroscopy is a powerful technique for studying the electronic structure and chemical composition of molecules, solids and surfaces. However, the interpretation of measured spectra and the assignment of…

The energetics of transition and noble metal (Rh, Pd, Cu) vicinal surfaces, i.e., surface energy, step energy, kink energy and electronic interactions between steps, is studied at 0K from electronic structure calculations in the…

Electron distributions produced by grazing impact of fast protons on Mg(0001), Cu(111), Ag(111) and Au(111) surfaces are investigated, focusing on the effects of the electronic band structure. The process is described within the…

Investigating the grain boundary energies of pure fcc metals and their surface energies obtained from ab initio modeling, we introduce a robust method to estimate the grain boundary energies for complex multicomponent alloys. The input…

The significance of wettability between solid and liquid substances in different fields encourages scientists to develop accurate models to estimate the resultant apparent contact angles. Surface free energy (SFE), which is principally…

We present data-driven simulations for gold nanostructures, and develop a model that links total energy to geometrical features of the particle, with the ultimate goal of deriving reliable edge energies of gold. Assuming that the total…

Surface energies and surface elasticity largely affect the mechanical response of nanostructures as well as the physical phenomenon associated with surfaces such as evaporation and adsorption. Studying surface energies at finite…

In this thesis a new model for calculating the total energy of atomic and solid systems is presented. The model is used to study the properties of the Si(100) surface and dislocation dynamics in the diamond structure. For the Si(100)…

We have performed self-consistent calculations of the dynamical response of the (111) surface of the noble metals Cu, Ag, and Au. Our results indicate that the partially occupied surface-state band in these materials yields the existence of…

Low-temperature scanning tunneling spectroscopy of magnetic and non-magnetic metal atoms on Ag(111) and on Cu(111) surfaces reveals the existence of a common electronic resonance at an energy below the binding energies of the surface…