Simulation of Hydrogen Adsorption on AunNim, AunCum, and CunNim Clusters; n + m = 13
N. V. Dokhlikova, А. К. Гатин, S. Yu. Sarvadiy, S. A. Ozerin, Е. И. Руденко, M. V. Grishin, Б. Р. Шуб
Abstract
This paper presents the results of quantum chemical modeling of hydrogen atom adsorption on AuNi, AuCu, and CuNi bimetallic nanoparticles. It is established that changes in the electronic structure of these clusters depend both on the transformation of the atomic structure of the cluster and on charge transfer. The effect of charge transfer manifests itself most noticeably in clusters consisting of atoms with slightly different lattice constants Cu and Ni. With strong differences in this parameter, changes in adsorption properties will be determined to a greater extent by the transformation of the atomic structure.
Topics & Concepts
Bimetallic stripAdsorptionChemical physicsCluster (spacecraft)Charge (physics)Atom (system on chip)HydrogenMaterials scienceLattice constantHydrogen atomLattice (music)Quantum chemicalChemistryPhysical chemistryMetalMoleculeDiffractionGroup (periodic table)Organic chemistryPhysicsMetallurgyEmbedded systemComputer scienceQuantum mechanicsProgramming languageAcousticsOpticsAdvanced Chemical Physics Studiesnanoparticles nucleation surface interactionsAdvanced Physical and Chemical Molecular Interactions