First Principles Calculations Toward Understanding SERS of 2,2′‐Bipyridyl Adsorbed on Au, Ag, and Au–Ag Nanoalloy

Cu-Au, Ag-Au, Cu-Ag, and Ni-Au intermetallics: First-principles study of temperature-composition phase diagrams and structures

The classic metallurgical systems—noble-metal alloys—that have formed the benchmark for various alloy theories are revisited. First-principles fully relaxed general-potential linearized augmented plane-wave ~LAPW! total energies of a few ordered structures are used as input to a mixed-space cluster expansion calculation to study the phase stability, thermodynamic properties, and bond lengths in...

Effect of Spin Polarization for Hydrogen Adsorbed on Si(111)(1× 1) Surface: First-Principles Calculations

The role of spin polarization on adsorption of atomic and molecular hydrogen on Si(111)(1× 1) surface is examined by comparing the results of the local spin density approximation (LSD) and those of the local density approximation (LDA). A large improvement of the adsorption energies (around 0.8 eV/H) was found for the H atom adsorbed on Si(111)(1× 1) surface. The inclusion of spin polarization ...

Synthesis of Au(Core)/Ag(Shell) nanoparticles and their conversion to AuAg alloy nanoparticles.

Metal nanoparticles (NPs) are of great interest due to their special optical, [ 1–3 ] electronic, [ 4–8 ] and catalytic [ 9,10 ] properties. [ 11 ] Among metal NPs, Au NPs have been investigated most extensively because of their facile preparation, resistance to oxidation, and surface plasmon resonance (SPR) band that can absorb and scatter visible light. [ 3 ] Core/ shell and alloy bimetallic ...

Molecular dynamics simulation of O2 adsorption on Ag(110) from first principles electronic structure calculations.

We perform a detailed study of the static and dynamical properties of molecular oxygen adsorption on Ag(110) based on semi-local density functional theory (DFT) calculations and compare the results to experimental studies. For the classical dynamics calculations we use two complementary approaches, ab initio molecular dynamics and dynamics on a precalculated potential energy surface. In contras...

First Principles Calculations on the Diffusion of Cu, Ag and Au Atoms or Aggregates on the Bulk and Surface of Titania