Carbon vacancy-assisted stabilization of individual Cu<sub>5</sub> clusters on graphene. Insights from <i>ab initio</i> molecular dynamics
Lenard L. Carroll, Lyudmila V. Moskaleva, María Pilar de Lara‐Castells
Abstract
DFT-based molecular dynamics simulations aided by benchmarking against high-level post-Hartree–Fock approaches illustrate how intrinsic defects of graphene sheets can confine individual Cu 5 clusters.
Topics & Concepts
GrapheneVacancy defectMolecular dynamicsAb initioChemical physicsMaterials scienceCarbon fibersBenchmarkingAb initio quantum chemistry methodsNanotechnologyComputational chemistryChemistryPhysicsCondensed matter physicsMoleculeQuantum mechanicsBusinessMarketingComposite numberComposite materialCatalytic Processes in Materials ScienceGraphene research and applicationsCopper-based nanomaterials and applications