Related papers: Substrate-adsorbate coupling in CO-adsorbed copper
A single-walled carbon nanotube presents a seamless cylindrical graphene surface and is thus an ideal adsorption substrate for investigating the physics of atoms and molecules in two dimensions and approaching the one-dimensional limit.…
On the basis of the information theory approach we propose a novel statistical scheme for analyzing the evolution of coupled adsorbate-substrate systems, in which the substrate undergoes the adsorbate-induced transformations. A relation…
We study electron mechanical coupling in a suspended carbon nanotube (CNT) quantum dot device. Electron spin couples to the flexural vibration mode due to spin-orbit coupling in the electron tunneling processes. In the weak coupling limit,…
We present a systematic theoretical investigation of the surface properties, stability and reactivity, of rock-salt type alkaline-earth metal oxides including MgO, CaO, SrO, and BaO. The accuracy of commonly used exchange-correlation…
We study the electronic coupling between an adsorbate and a metal surface by calculating tunneling matrix elements H$_{\text{ad}}$ directly from first principles. For this we employ a projection of the Kohn-Sham Hamiltonian upon a diabatic…
The geometric and electronic properties of Bi-adsorbed monolayer graphene, enriched by the strong effect of substrate, are investigated by first-principles calculations. The six-layered substrate, corrugated buffer layer, and slightly…
Understanding how the local environment of a single-atom catalyst affects stability and reactivity remains a significant challenge. We present an in-depth study of Cu1, Ag1, Au1, Ni1, Pd1, Pt1, Rh1, and Ir1 species on Fe3O4(001); a model…
Indium oxide offers optical transparency paired with electric conductivity, a combination required in many optoelectronic applications. The most-stable In2O3(111) surface has a large unit cell (1.43 nm lattice constant). It contains a…
We investigate anharmonically coupled high- and low-frequency excitations in a planar lattice of adsorbed molecules interacting with phonons of a crystal. Dephasing of high-frequency local vibrations by low-frequency resonance modes is…
We describe here a class of acoustic metamaterials with fractal Hilbert space-filling and coiled geometry with equal tortuosity for noise mitigation. Experiments are performed using a four-microphone impedance tube and benchmarked against…
We make use of a simple pair correlated wave function approach to obtain results for the ground-state densities and momentum distribution of a one-dimensional three-body bosonic system with different interactions in a harmonic trap. For…
In this work we have employed density-functional theory with hybrid functionals to investigate the atomic and electronic structure of bare and hydrogenated Co doped ZnO nanowires. We find that in the absence of passivation on the nanowire…
The electrochemical oxidation of carbon monoxide adsorbed (COad) on platinum-on-carbon electrodes was studied via a methodology in which pre-adsorbed CO was partially oxidized by applying potentiostatic pulses for certain durations. The…
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…
The structure and electronic properties of single Cu atoms, copper monolayers and thin copper films on the polar oxygen and zinc terminated surfaces of ZnO are studied using periodic density-functional calculations. We find that the binding…
Multi-component alloys offer broad tunability for addressing challenges in materials science, but their vast configurational space makes their surface chemistry highly sensitive to operating conditions, for example through adsorption and…
Vibrationally resolved near-edge x-ray absorption spectra at the K-edge for a number of small molecules have been computed from anharmonic vibrational configuration interaction calculations of the Franck-Condon factors. The potential energy…
To help provide insight into the remarkable catalytic behavior of the oxygen/silver system for heterogeneous oxidation reactions, purely sub-surface oxygen, and structures involving both on-surface and sub-surface oxygen, as well as…
The "CO adsorption puzzle", a persistent failure of utilizing generalized gradient approximations (GGA) in density functional theory to replicate CO's experimental preference for top-site adsorption on transition-metal surfaces, remains a…
The two-flavor color superconductivity is studied over a wide range of baryon density with a single model. We pay a special attention to the spatial-momentum dependence of the gap and to the spatial-structure of Cooper pairs. At extremely…