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Fully relativistic (four-component) density-functional theory calculations were performed for elements 112 and 114 and their lighter homologs, Hg and Pb, interacting with gold systems, from an atom to a Au(n) cluster simulating the Au(111) surface. Convergence of the adatom-metal cluster binding energies E(b) with cluster size was reached for n>90. Hg, Pb,(More)
Faceting is a form of self-assembly at the nanometre-scale on adsorbate-covered single-crystal surfaces, occurring when an initially planar surface converts to a "hill and valley" structure, exposing new crystal faces of nanometre-scale dimensions. Planar metal surfaces that are rough on the atomic scale, such as bcc W(111), fcc Ir(210) and hcp Re(1231),(More)
Molecular dynamics simulations have been performed with two reactive force fields to investigate the structure of a Pt100 cluster adsorbed on the three distinct sides of a carbon platelet. A revised Reax force field for the carbon-platinum system is presented. In the simulations, carbon platelet edges both with and without hydrogen termination have been(More)
Silicene, which is the silicon equivalent of carbon-based graphene and shares some of the unique properties with graphene, has been attracting more and more attention since its synthesis and represents a breakthrough in current silicon-based technology. In this work, many-body effects in silicene, silicane, germanene and germanane have been demonstrated(More)
Temperature programmed desorption (TPD) and density functional theory (DFT) are used to investigate adsorption sites and reaction of coadsorbed NO and CO on planar Ir(210) and faceted Ir(210) with tailored sizes of three-sided nanopyramids exposing (311), (31 1) and (110) faces. Both planar and faceted Ir(210) are highly active for reduction of NO by CO(More)
This paper investigates the reactivity of elemental carbon films deposited from the vapor phase with Fe and Ni substrates at room temperature. X-ray photoelectron spectroscopy (XPS) measurements are presented as a method for evaluating kinetic reaction data. Carbon films are deposited on different surface orientations representing geometries from a dense(More)
Recent developments of solid electrolytes, especially lithium ion conductors, led to all solid state batteries for various applications. In addition, mathematical models sprout for different electrode materials and battery types, but are missing for solid electrolyte cells. We present a mathematical model for ion flux in solid electrolytes, based on(More)
Using density functional theory (DFT) with gradient-corrected exchange-correlation functionals (B3LYP), we systematically study the electronic structure and bonding of oxygen to various Pt-clusters. Our aim is to understand how the cluster size and shape affect the chemistry of dispersed catalysts and to find the smallest cluster suitable for modeling(More)