Structural and electronic properties for Be-doped Pt<sub><i>n</i></sub> (<i>n</i> = 1–12) clusters obtained by DFT calculations
Peter L. Rodríguez‐Kessler, Adán R. Rodríguez‐Domínguez, Pedro A. Alonso-Dávila, Pedro Navarro‐Santos, Alvaro Muñoz‐Castro
Abstract
In this work, we have performed a computational study on the structure and electronic properties for Be-doped Pt n ( n = 1–12) clusters in the framework of density functional theory (DFT).
Topics & Concepts
Cluster (spacecraft)Density functional theoryDopantDopingElectronic structureChemistryAtom (system on chip)Ionization energyMolecular physicsCrystallographyAtomic physicsIonizationComputational chemistryPhysicsCondensed matter physicsIonProgramming languageOrganic chemistryEmbedded systemComputer scienceAdvanced Chemical Physics StudiesMachine Learning in Materials ScienceMolecular Junctions and Nanostructures