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B12Fn0/- (n = 1-6) Series: When Do Boron Double Chain Nanoribbons Become Global Minima?

Abstract

We present an extensive density-functional and wave function theory study of partially fluorinated B12Fn0/- (n = 1–6) series, which show that the global minima of B12Fn0/- (n = 2–6) are characterized to encompass a central boron double chain (BDC) nanoribbon and form stable BF2 groups at the corresponding BDC corner when n ≥ 3, but the B12F0/- system maintain the structural feature of the well-known quasi-planar C3v B12. When we put the spotlight on B12F60/- species, our single-point CCSD(T) results unveil that albeit with the 3D icosahedral isomers not being their global minima, C2 B12F6 (6.1, 1A) and C1 B12F6- (12.1, 2A) as typical low-lying isomers are 0.60 and 1.95 eV more stable than their 2D planar counterparts D3h B12F6 (6.7, 1A') and C2v B12F6- (12.7, 2A2), respectively, alike to B12H60/- species in our previous work. Detailed bonding analyses suggest B12Fn0/- (n = 2–5) possess ribbon aromaticity with σ plus π double conjugation along the BDC nanoribbon on account of their total number of σ and π delocalized electrons conforming the common electron configuration (π2(n+1)σ2n). Furthermore, the simulated PES spectra of the global minima of B12Fn- (n =1-6) monoanions may facilitate their experimental characterizations in the forseeable future. Our work provides new examples for ribbon aromaticity and powerful support for the F/H/Au/BO analogy.

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Publication details

The article was received on 18 Aug 2017, accepted on 07 Nov 2017 and first published on 07 Nov 2017


Article type: Paper
DOI: 10.1039/C7CP05658C
Citation: Phys. Chem. Chem. Phys., 2017, Accepted Manuscript
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    B12Fn0/- (n = 1-6) Series: When Do Boron Double Chain Nanoribbons Become Global Minima?

    H. Bai, B. Bai, L. Zhang, W. Huang, H. Zhai and S. Li, Phys. Chem. Chem. Phys., 2017, Accepted Manuscript , DOI: 10.1039/C7CP05658C

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