Structures, Electronic, and Spectral Properties of Doped Boron Clusters MB<sub>12</sub><sup>0/–</sup> (M = Li, Na, and K)
Shixiong Li, Zhengping Zhang, Zheng‐Wen Long, Deliang Chen
Abstract
(M = Li, Na, K) has meaningful spectral features that can be compared with future experimental data. Our work enriches the varieties of geometrical structures of doped boron clusters and can provide much insight into boron nanomaterials.
Topics & Concepts
BoronAlkali metalAtom (system on chip)DopingChemical bondIonDensity functional theoryElectronic structureAtomic physicsMaterials scienceCationic polymerizationCrystallographyChemistryComputational chemistryPhysicsEmbedded systemOrganic chemistryOptoelectronicsComputer sciencePolymer chemistryBoron and Carbon Nanomaterials ResearchBoron Compounds in ChemistryMXene and MAX Phase Materials