From Quasi-Planar B56 to Penta-Ring Tubular Ca©B56: Prediction of Metal-Stabilized Ca©B56 as the Embryo of Metal-Doped Boron α-Nanotubes
2016; Nature Portfolio; Volume: 6; Issue: 1 Linguagem: Inglês
10.1038/srep37893
ISSN2045-2322
AutoresWen‐Juan Tian, Qiang Chen, Xinxin Tian, Yue‐Wen Mu, Hai‐Gang Lu, Si‐Dian Li,
Tópico(s)MXene and MAX Phase Materials
ResumoAbstract Motifs of planar metalloborophenes, cage-like metalloborospherenes, and metal-centered double-ring tubular boron species have been reported. Based on extensive first-principles theory calculations, we present herein the possibility of doping the quasi-planar C 2 v B 56 (A-1) with an alkaline-earth metal to produce the penta-ring tubular Ca©B 56 (B-1) which is the most stable isomer of the system obtained and can be viewed as the embryo of metal-doped (4,0) boron α-nanotube Ca©BNT (4,0) (C-1). Ca©BNT (4,0) (C-1) can be constructed by rolling up the most stable boron α-sheet and is predicted to be metallic in nature. Detailed bonding analyses show that the highly stable planar C 2 v B 56 (A-1) is the boron analog of circumbiphenyl (C 38 H 16 ) in π-bonding, while the 3D aromatic C 4 v Ca©B 56 (B-1) possesses a perfect delocalized π system over the σ-skeleton on the tube surface. The IR and Raman spectra of C 4 v Ca©B 56 (B-1) and photoelectron spectrum of its monoanion C 4 v Ca©B 56 − are computationally simulated to facilitate their spectroscopic characterizations.
Referência(s)