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Issue 34, 2017
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Double-ring tubular (B2O2)n clusters (n = 6–42) rolled up from the most stable BO double-chain ribbon in boron monoxides

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Abstract

Based on extensive global searches and first-principles theory calculations, we present herein the possibility of double-ring tubular (B2O2)n clusters (n = 6–42) (2–10) rolled up from the most stable one-dimensional (1D) BO double-chain ribbon (1) in boron monoxides. Tubular (3D) (B2O2)n clusters (n ≥ 6) are found to be systematically much more stable than their previously proposed planar (2D) counterparts, with a 2D–3D structural transition at B12O12 (2). Detailed bonding analyses on 3D (B2O2)n clusters (2–10) and their precursor 1D BO double-chain ribbon (1) reveal two delocalized B–O–B 3c-2e π bonds over each edge-sharing B4O2 hexagonal unit which form a unique 6c-4e o-bond to help stabilize the systems. The IR, Raman, UV-vis, and photoelectron spectra of the concerned species are computationally simulated to facilitate their experimental characterization.

Graphical abstract: Double-ring tubular (B2O2)n clusters (n = 6–42) rolled up from the most stable BO double-chain ribbon in boron monoxides

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Publication details

The article was received on 20 Jul 2017, accepted on 08 Aug 2017 and first published on 08 Aug 2017


Article type: Paper
DOI: 10.1039/C7CP04889K
Citation: Phys. Chem. Chem. Phys., 2017,19, 23213-23217
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    Double-ring tubular (B2O2)n clusters (n = 6–42) rolled up from the most stable BO double-chain ribbon in boron monoxides

    W. Tian, X. Tian, Y. Mu, H. Lu and S. Li, Phys. Chem. Chem. Phys., 2017, 19, 23213
    DOI: 10.1039/C7CP04889K

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