Wafer-scale single-crystal monolayer graphene grown on sapphire substrate
The growth of inch-scale high-quality graphene on insulating substrates is desirable for
electronic and optoelectronic applications, but remains challenging due to the lack of metal …
electronic and optoelectronic applications, but remains challenging due to the lack of metal …
Computational approaches to dissociative chemisorption on metals: towards chemical accuracy
GJ Kroes - Physical Chemistry Chemical Physics, 2021 - pubs.rsc.org
We review the state-of-the-art in the theory of dissociative chemisorption (DC) of small gas
phase molecules on metal surfaces, which is important to modeling heterogeneous catalysis …
phase molecules on metal surfaces, which is important to modeling heterogeneous catalysis …
Theory of surface phonons at metal surfaces: recent advances
Recent studies of the surface dynamics of Al (001) and Cu (111) based on density functional
perturbation theory have substantiated the existence of subsurface optical phonon …
perturbation theory have substantiated the existence of subsurface optical phonon …
Effect of Surface Motion on the Rotational Quadrupole Alignment Parameter of <?format ?>Reacting on Cu(111)
Ab initio molecular dynamics (AIMD) calculations using the specific reaction parameter
approach to density functional theory are presented for the reaction of D 2 on Cu (111) at …
approach to density functional theory are presented for the reaction of D 2 on Cu (111) at …
CO adsorption on metal surfaces: A hybrid functional study with plane-wave basis set
We present a detailed study of the adsorption of CO on Cu, Rh, and Pt (111) surfaces in top
and hollow sites. The study has been performed using the local density approximation, the …
and hollow sites. The study has been performed using the local density approximation, the …
Structure of the surface from low-energy electron diffraction: Al termination and evidence for anomalously large thermal vibrations
EA Soares, MA Van Hove, CF Walters, KF McCarty - Physical Review B, 2002 - APS
We use dynamical low-energy electron diffraction (LEED) to determine the surface structure
of α− Al 2 O 3 (0001). Sapphire surfaces are prepared in three different ways, and the …
of α− Al 2 O 3 (0001). Sapphire surfaces are prepared in three different ways, and the …
Chlorine adsorption on the Cu (111) surface
We investigate the adsorption of chlorine on the Cu (111) surface with full-potential all-
electron density functional calculations. Chlorine adsorption at the fcc hollow sites is slightly …
electron density functional calculations. Chlorine adsorption at the fcc hollow sites is slightly …
A systematic study of the structure and bonding of halogens on low-index transition metal surfaces
The structure and bonding of halogens on various transition metal low-index surfaces has
been studied by means of density functional theory (DFT) calculations using periodic slabs …
been studied by means of density functional theory (DFT) calculations using periodic slabs …
Innate dynamics and identity crisis of a metal surface unveiled by machine learning of atomic environments
Metals are traditionally considered hard matter. However, it is well known that their atomic
lattices may become dynamic and undergo reconfigurations even well below the melting …
lattices may become dynamic and undergo reconfigurations even well below the melting …
Quantum Monte Carlo Calculations on a Benchmark Molecule–Metal Surface Reaction: H2 + Cu(111)
Accurate modeling of heterogeneous catalysis requires the availability of highly accurate
potential energy surfaces. Within density functional theory, these can unfortunately …
potential energy surfaces. Within density functional theory, these can unfortunately …