Insights into the Structures and Bonding of Medium-Sized Cerium-Doped Boron Clusters
Siyu Jin, Weiguo Sun, Bole Chen, Xiao‐Yu Kuang, Haiyan Lu, Cheng Lü
Abstract
cluster possesses a large HOMO-LUMO gap and enhanced stability with strong delocalized π and δ bonding via interactions between the Ce 5d- and B 2p-AOs.
Topics & Concepts
Density functional theoryDelocalized electronCluster (spacecraft)Chemical physicsMaterials scienceGround stateBoronComputational chemistryChemical bondCrystallographyElectronic structureChemistryAtomic physicsOrganic chemistryPhysicsProgramming languageComputer scienceBoron and Carbon Nanomaterials ResearchRare-earth and actinide compoundsInorganic Chemistry and Materials