Theoretical Design of Novel Boron-Based Nanowires via Inverse Sandwich Clusters.

ABSTRACT: Borophene has important application value, boron nanomaterials doped with transition metal have wondrous structures and chemical bonding. However, little attention was paid to the boron nanowires (NWs). Inspired by the novel metal boron clusters Ln₂B _n ^- (Ln = La, Pr, Tb, n = 7-9) adopting inverse sandwich configuration, we examined Sc₂B₈ and Y₂B₈ clusters in such novel structure and found that they are the global minima and show good stability. Thus, based on the novel structural moiety and first-principles calculations, we connected the inverse sandwich clusters into one-dimensional (1D) nanowires by sharing B-B bridges between adjacent clusters, and the 1D-Sc₄B₂₄ and 1D-Y

SUBMITTER: Jiang C 

PROVIDER: S-EPMC8484529 | biostudies-literature | 2021

REPOSITORIES: biostudies-literature