Related papers: CO-Induced Restructuring on Stepped Pt Surfaces: A…
The formation of a novel surface reconstruction upon Co deposition on freshly cleaved Ge(111)2x1 surfaces is studied by means of scanning tunneling microscopy (STM) at low temperature. The deposited Co atoms are immobile at substrate…
This work addresses a longstanding theoretical discrepancy using Density Functional Theory (DFT) with experimental observations of CO binding trends on electrocatalytically relevant metals for the CO2 reduction reaction (CO2RR). By…
Although strong modulation of interfacial electron concentrations by the relative acidity of surface additives has been suggested, direct observation of corresponding changes in surface conductivity, crucial for understanding the role of…
Copper dopants are varyingly reported to enhance photocatalytic activity at titanium dioxide surfaces through uncertain mechanisms. In order to interpret how copper doping might alter the performance of titanium dioxide photocatalysts in…
We present a survey of the structural and magnetic properties of submonolayer transition metal dioxides on the (001) surfaces of the heavy face-centered cubic (fcc) noble metals Ir and Pt performed by spin-averaged scanning tunneling…
By means of detailed Monte Carlo (MC) simulations, we have presented dynamic phase transition (DPT) properties of ferromagnetic thin-films. Thermal variations of surface, bulk and total dynamical order parameters (DOP) for a film and total…
In this paper we focus on crystal surfaces led out of equilibrium by a growth or erosion process. As a consequence of that the surface may undergo morphological instabilities and develop a distinct structure: ondulations, mounds or…
Using a combination of scanning tunneling spectroscopy and atomic lateral manipulation, we obtained a systematic variation of the Kondo temperature ($T_\mathrm K$) of Co atoms on Ag(111) as a function of the surface state contribution to…
Mg-MOF-74 is a metal-organic framework (MOF) that exhibits a high capacity for CO$_2$ adsorption. Given the importance of CO$_2$ confinement in Mg-MOF-74 for capture and storage applications, it is important to understand the structural and…
Rapid solidification leads to unique microstructural features, where a less studied topic is the formation of various crystalline defects, including high dislocation densities, as well as gradients and splitting of the crystalline…
Understanding the nature of the interface between a biomaterial implant and the biological fluid is an essential step towards creating improved implant materials. This study examined a diamond-like carbon coating biomaterial, the surface…
Realistic oxide materials are often semiconductors, in particular at elevated temperatures, and their surfaces contain undercoordiated atoms at structural defects such as steps and corners. Using hybrid density-functional theory and ab…
The formation and field-induced switching of defect dipoles in acceptor doped lead titanate is described by a kinetic model representing an extension of the well established Arlt-Neumann model [Ferroelectrics {\bf 76}, 303 (1987)]. Energy…
We present a density-functional theory based kinetic Monte Carlo study of CO oxidation at the (111) facet of RuO$_2$. We compare the detailed insight into elementary processes, steady-state surface coverages and catalytic activity to…
The interaction of (CH3-C5H4)Pt(CH3)3 ((methylcyclopentadienyl)trimethylplatinum)) molecules on fully and partially hydroxylated SiO2 surfaces, as well as the dynamics of this interaction were investigated using density functional theory…
Due to the improvement of computer power and the development of efficient algorithms it is now possible to combine high-dimensional quantum dynamical calculations of the dissociative adsorption of molecular beams with reliable ab-initio…
Structural disorder causes materials surface electronic properties, e.g. work function ($\phi$) to vary spatially, yet it is challenging to prove exact causal relationships to underlying ensemble disorder, e.g. roughness or granularity. For…
The magnetic properties and magnetization dynamics of polycrystalline ultra-thin Co layers were investigated using a broadband ferromagnetic resonance (FMR) technique at room temperature. A variable thickness (1 nm $\leq t \leq$ 10 nm) Co…
The dynamics of the discrete Gaussian model for the surface of a crystal deposited on a disordered substrate is investigated by Monte Carlo simulations. The mobility of the growing surface was studied as a function of a small driving force…
The quantum phase transitions induced by a magnetic field are theoretically studied in a frustrated two-leg spin ladder. Using the density-matrix renormalization-group method, we find some magnetic phase transitions and plateaux in two…