Structures, and electronic and spectral properties of single-atom transition metal-doped boron clusters MB<sub>24</sub><sup>−</sup> (M = Sc, Ti, V, Cr, Mn, Fe, Co, and Ni)
Shixiong Li, Yue‐Ju Yang, Deliang Chen, Zheng‐Wen Long
Abstract
(M = Sc, Ti, V, Cr, Mn, Fe, Co, and Ni) has different and meaningful characteristic peaks that can be compared with future experimental values and provide a theoretical basis for the identification and confirmation of these single-atom transition metal-doped boron clusters. Our work enriches the database of geometrical structures of doped boron clusters and can provide an insight into new doped boron clusters.
Topics & Concepts
BoronTransition metalAtom (system on chip)CrystallographyDopingMaterials sciencePlanarMetalElectronic structureAtomic physicsChemistryComputational chemistryPhysicsMetallurgyBiochemistryComputer graphics (images)Organic chemistryComputer scienceEmbedded systemOptoelectronicsCatalysisBoron and Carbon Nanomaterials ResearchInorganic Chemistry and MaterialsBoron Compounds in Chemistry