Metal Nanoparticles from First Principles
Metal nanoparticles are particles composed of metal elements (most frequently transition metals such as Ag, Au, Co, Cu, Fe, Ni, Pd, Pt, Re, Ru) with a size below ~200 nm and an aspect ratio close to 1 (as opposed to nanowires and nanosheets). Particles smaller than 3 nm (~500–1000 atoms) are also called clusters.
A first-principles approach aims at computing the properties of a system by directly solving the quantum-mechanical Schrodinger equation for atomic cores and electrons without the input of empirical parameters.
Metal nanoparticles have been used since ancient times as famously exemplified by the fine Lycurgus Cup in the British Museum. This fourth-century Roman glass cup is green in reflected light and ruby red in transmitted light owing to the presence of gold colloids embedded in the glass, where the size of the colloids does not...
KeywordsOxygen Reduction Reaction Proton Exchange Membrane Fuel Cell Oleic Acid Concentration Density Functional Theory Approach Small Metal Cluster