Related papers: Direct experimental evidence for substrate adatom …
To enhance the reflectivity of X-ray mirrors beyond the critical angle, multilayer coatings are required. Interface imperfections in the multilayer growth process are known to cause non-specular scattering and degrade the mirror optical…
A detailed structural model for the indium-induced Si(111)-(4x1) surface reconstruction has been determined by analyzing an extensive set of x-ray-diffraction data recorded with monochromatic ($\hbar\omega$ = 9.1 keV) synchrotron radiation.…
We characterized CO2 adsorption and diffusion on the missing row reconstructed Cu(100)-O surface using a combination of scanning tunneling microscopy (STM) and density functional theory (DFT) calculations with dispersion. We deposited CO2…
We apply Density Functional Theory (DFT) and the DFT+U technique to study the adsorption of transition metal porphine molecules on atomistically flat Au(111) surfaces. DFT calculations using the Perdew-Burke-Ernzerhof (PBE) exchange…
We report on a combined scanning tunneling microscopy (STM) and density functional theory (DFT) based investigation of Co atoms on Ge(111)2x1 surfaces. When deposited on cold surfaces, individual Co atoms have a limited diffusivity on the…
Using density functional theory, we investigate the electronic and magnetic properties of $3d$ transition-metal adatoms adsorbed on a monolayer of Mn on W(110). Mn/W(110) has a noncollinear cycloidal spin-spiral ground state with an angle…
Adsorbed transition metal atoms can have partially filled $d$- or $f$-shells due to strong on-site Coulomb interaction. Capturing all effects originating from electron correlation in such strongly correlated systems is a challenge for…
Uniform powder spreading is a requisite for creating consistent, high-quality components via powder bed additive manufacturing (AM), wherein layer density and uniformity are complex functions of powder characteristics, spreading kinematics,…
A simplified density functional theory (DFT) method for charged adsorbates on an ultrathin, insulating film supported by a metal substrate is developed and presented. This new method is based on a previous DFT development that uses a…
Using scanning tunneling microscopy (STM), low energy electron diffraction (LEED), and density functional theory (DFT), we demonstrate the formation of quasicrystalline gallium adlayer on icosahedral ($i$)-Al-Pd-Mn. Quasiperiodic motifs are…
Improving the detailed understanding of the underlying properties and functions of biomolecules has recently attracted growing interest, enabled by the possibility of real-space imaging of single, intact macromolecules using Scanning…
Phase transitions of solids and structural transformations of molecules are canonical examples of important photo-induced processes, whose underlying mechanisms largely elude our comprehension due to our inability to correlate electronic…
We report elastic scattering theory for surface electron waves in quantum corrals defined by adatoms on the surface of noble metals. We develop a scattering-matrix technique that allows us to account for a realistic smooth potential profile…
Four-dimensional scanning transmission electron microscopy (4D-STEM) of local atomic diffraction patterns is emerging as a powerful technique for probing intricate details of atomic structure and atomic electric fields. However, efficient…
The use of Standard Reference Materials (SRM) from the National Institute of Standards and Technology (NIST) for quantitative analysis of chemical composition using Synchrotron based X-Ray Florescence (SR-XRF) and Scanning Transmission…
Oscillatory structure is found in the atomic background absorption in x-ray-absorption fine structure (XAFS). This atomic-XAFS or AXAFS arises from scattering within an embedded atom, and is analogous to the Ramsauer-Townsend effect.…
Combining classical electrodynamics and density functional theory (DFT) calculations, we develop a general and rigorous theoretical framework that describes the energetics of metal surfaces under high electric fields. We show that the…
Experimentally obtained X-ray diffraction (XRD) patterns can be difficult to solve, precluding the full characterization of materials, pharmaceuticals, and geological compounds. Herein, we propose a method based upon a multi-objective…
Well-ordered stepped semiconductor surfaces attract intense attention owing to the regular arrangements of their atomic steps that makes them perfect templates for the growth of one- dimensional systems, e.g. nanowires. Here, we report on…
It has been shown that electron transitions, as measured in a scanning tunnelling microscope (STM), are related to chemical interactions in a tunnelling barrier. Here, we show that the shape and apparent height of subatomic features in an…