Structural, Electronic, and Magnetic Properties of Neutral Borometallic Molecular Wheel Clusters.

ABSTRACT: Atomic clusters exhibit properties that fall between those found for individual atoms and bulk solids. Small boron clusters exhibit planar and quasiplanar structures, which are novel materials envisioned to serve as a platform for designing nanodevices and materials with unique physical and chemical properties. Through past research advancements, experimentalists demonstrated the successful incorporation of transition metals within planar boron rings. In our study, we used first-principles calculations to examine the structure and properties of neutral boron clusters doped with transition metals, denoted as TMB_n and TMB_2n, where TM = Ti, Cr, Mn, Fe, Co, Nb, or Mo and n=8-10. Our calculations show that the TMB_2n structures, which involve

SUBMITTER: Perveen S 

PROVIDER: S-EPMC11766989 | biostudies-literature | 2025 Jan

REPOSITORIES: biostudies-literature