Monte Carlo simulations of the adsorption of potassium on a Cu(111) surface

Abstract

Adsorption of linear alkanes on Cu (111): Temperature and chain-length dependence of the softened vibrational mode Influence of submonolayer sodium adsorption on the photoemission of the Cu(111)/water ice surface Monte Carlo simulations of the adsorption of potassium on a Cu͑111͒ surface at 80 K and coverages going from ϭ0.13 to ϭ0.26 monolayer are reported. The particles interact through an adsorbatesubstrate potential previously derived and through a classical adsorbate-adsorbate Morse-type potential. Interesting results concerning the nature of the adsorbed phase have been obtained: ͑a͒ We have found that the potassium adlayer is incommensurate under 1 ML coverage (ϭ0.25), but it becomes commensurate at 1 ML, forming a p(2ϫ2) adlayer with respect to the Cu substrate. ͑b͒ A procedure to determine the distribution of potassium on different adsorption sites in terms of has been developed with the result that top sites are the preferred sites for adsorption, although at low and medium coverages other sites are also occupied. At 1 ML only the top sites are occupied, in good agreement with the available experimental data.

Electronic structure and lifetime broadening of a quantum-well state onp(2×2)K/Cu(111)

“…52͒ and also theoretically, with different methods. [53][54][55] All these studies agree in identifying the equilibrium position of the K atom in the p͑2 ϫ 2͒ phase as the atop one. The equilibrium distances reported by these investigations are, however, different.…”

“…The same authors used this DFT result in order to parametrize a K-Cu interaction potential, which was used in a Metropolis Monte Carlo simulation. 54 This calculation confirmed the atop adsorption site to be the preferred one at 1 ML coverage ͑ = 0.25͒, with the distribution of K-Cu distances centered around 3.00 Å. A further calculation concerning the adsorption configuration of this system has been performed by Doll, 55 using a slab approach in the DFT framework.…”

Molecular Structure and Bonding of Copper Cluster Monocarbonyls CunCO (n = 1−9)

“…In particular, copper clusters have been studied extensively both experimentally and theoretically. − From a theoretical point of view, density functional theory (DFT) calculations for small copper clusters (Cu n up to n = 5) have been performed by Calaminici et al to predict their structures and electronic properties. Jackson has extended this investigation to the electronic properties of the smallest copper clusters, concluding that the participation of the 3d and 4s orbitals of copper in the bonding states of the clusters is significant.…”

Detailed features of the surface electronic states of K/Cu(111) by density functional theory

“…The K atoms adsorb in atop position, as confirmed both by surface-extended x-ray-absorption fine structure ͑SEX-AFS͒ experiments 34 and theoretical simulations. [35][36][37] We use the experimental K-Cu distance of 3.05 Å as determined by SEXAFS experiments. The lattice parameter of clean Cu ͑3.61 Å͒ and the surface relaxation are the measured ones.…”