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From Quasi-Planar B 56 to Penta-Ring Tubular Ca©B 56 : Prediction of Metal-Stabilized Ca©B 56 as the Embryo of Metal-Doped Boron α-Nanotubes.
- Source :
-
Scientific reports [Sci Rep] 2016 Nov 25; Vol. 6, pp. 37893. Date of Electronic Publication: 2016 Nov 25. - Publication Year :
- 2016
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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 C <subscript>2v</subscript> B <subscript>56</subscript> (A-1) with an alkaline-earth metal to produce the penta-ring tubular Ca©B <subscript>56</subscript> (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 <subscript>(4,0)</subscript> (C-1). Ca©BNT <subscript>(4,0)</subscript> (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 <subscript>2v</subscript> B <subscript>56</subscript> (A-1) is the boron analog of circumbiphenyl (C <subscript>38</subscript> H <subscript>16</subscript> ) in π-bonding, while the 3D aromatic C <subscript>4v</subscript> Ca©B <subscript>56</subscript> (B-1) possesses a perfect delocalized π system over the σ-skeleton on the tube surface. The IR and Raman spectra of C <subscript>4v</subscript> Ca©B <subscript>56</subscript> (B-1) and photoelectron spectrum of its monoanion C <subscript>4v</subscript> Ca<br /> (©B are computationally simulated to facilitate their spectroscopic characterizations.)
Details
- Language :
- English
- ISSN :
- 2045-2322
- Volume :
- 6
- Database :
- MEDLINE
- Journal :
- Scientific reports
- Publication Type :
- Academic Journal
- Accession number :
- 27885257
- Full Text :
- https://doi.org/10.1038/srep37893