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From Quasi-Planar B56 to Penta-Ring Tubular Ca©B56: Prediction of Metal-Stabilized Ca©B56 as the Embryo of Metal-Doped Boron ?-Nanotubes.

ABSTRACT: 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 C2v B56 (A-1) with an alkaline-earth metal to produce the penta-ring tubular Ca©B56 (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 ?-nanotube Ca©BNT(4,0) (C-1). Ca©BNT(4,0) (C-1) can be constructed by rolling up the most stable boron ?-sheet and is predicted to be metallic in nature. Detailed bonding analyses show that the highly stable planar C2v B56 (A-1) is the boron analog of circumbiphenyl (C38H16) in ?-bonding, while the 3D aromatic C4v Ca©B56 (B-1) possesses a perfect delocalized ? system over the ?-skeleton on the tube surface. The IR and Raman spectra of C4v Ca©B56 (B-1) and photoelectron spectrum of its monoanion C4v Ca


PROVIDER: S-EPMC5122883 | BioStudies | 2016-01-01

REPOSITORIES: biostudies

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