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Perfect tubular Ta@B183-, Ta2@B18, and Ta2@B27+ as embryos of α-boronanotubes with a transition-metal wire coordinated inside

Abstract

Transition-metal doping leads to dramatic structural changes and results in novel bonding patterns in small boron clusters. Based on the experimentally derived mono-ring planar C9v Ta@B92- (1) and extensive first-principles theory calculations, we present herein the possibility of perfect double-ring tubular D9d Ta@B183- (2) and C9v Ta2@B18 (3) and triple-ring tubular D9h Ta2@B27+ (4) which may serve as embryos of single-walled α-boronanotubes wrapped up from the recently observed most stable free-standing boron α-sheet on Ag(111) with a transition-metal wire (-Ta-Ta-) coordinated inside. Detailed bonding analyses indicate that, with an effective dz2-dz2 overlap on the Ta-Ta dimer along the C9 molecular axis, both Ta2@B18 (3) and Ta2@B27+ (4) follow the universal bonding pattern of σ+π double delocalization with each Ta center conforming to the 18-electron rule, rendering tubular aromaticity to these Ta-doped boron complexes with magnetically induced ring currents. The IR, Raman, and UV-vis spectra of 3 and 4 are computationally simulated to facilitate their experimental characterizations.

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Publication details

The article was received on 20 Jul 2018, accepted on 07 Sep 2018 and first published on 07 Sep 2018


Article type: Paper
DOI: 10.1039/C8CP04602F
Citation: Phys. Chem. Chem. Phys., 2018, Accepted Manuscript
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    Perfect tubular Ta@B183-, Ta2@B18, and Ta2@B27+ as embryos of α-boronanotubes with a transition-metal wire coordinated inside

    S. Li, H. Li, H. Liu, X. Zhao, L. Pei, N. Chen, W. Zan, H. Lu, Y. Wang and Y. Mu, Phys. Chem. Chem. Phys., 2018, Accepted Manuscript , DOI: 10.1039/C8CP04602F

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