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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.

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