title: From Quasi-Planar B56to Penta-Ring Tubular Ca©B56: Prediction of Metal-Stabilized Ca©B56as the Embryo of Metal-Doped Boron α-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 C2vB56(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 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 C2vB56(A-1) is the boron analog of circumbiphenyl (C38H16) in π-bonding, while the 3D aromatic C4vCa©B56(B-1) possesses a perfect delocalized π system over the σ-skeleton on the tube surface. The IR and Raman spectra of C4vCa©B56(B-1) and photoelectron spectrum of its monoanion C4vCa
authors.affiliation: Nanocluster Laboratory, Institute of Molecular Science, Shanxi University, Taiyuan 030006, China.
authors.forename: Wen-Juan
authors.initials: WJ
authors.lastname: Tian
authors.affiliation: Nanocluster Laboratory, Institute of Molecular Science, Shanxi University, Taiyuan 030006, China.|Institute of Materials Science and Department of Chemistry, Xinzhou Teachers' University, Xinzhou 034000, China.
authors.forename: Qiang
authors.initials: Q
authors.lastname: Chen
authors.affiliation: Nanocluster Laboratory, Institute of Molecular Science, Shanxi University, Taiyuan 030006, China.
authors.forename: Xin-Xin
authors.initials: XX
authors.lastname: Tian
authors.affiliation: Nanocluster Laboratory, Institute of Molecular Science, Shanxi University, Taiyuan 030006, China.
authors.forename: Yue-Wen
authors.initials: YW
authors.lastname: Mu
authors.affiliation: Nanocluster Laboratory, Institute of Molecular Science, Shanxi University, Taiyuan 030006, China.
authors.forename: Hai-Gang
authors.initials: HG
authors.lastname: Lu
authors.affiliation: Nanocluster Laboratory, Institute of Molecular Science, Shanxi University, Taiyuan 030006, China.
authors.forename: Si-Dian
authors.initials: SD
authors.lastname: Li