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Silicon doped boron clusters: how to make stable ribbons?

Abstract

A doping of small boron clusters by silicon atoms leads to formation of stable boron nanoribbon structure. We present an analysis on the geometric and electronic structure, using MOs and electron localization function (ELF) maps, of boron ribbons represented by the dianions B10Si22- and B12Si22-. Effect of Si dopants and origin of the underlying electron count […π2(n+1) σ2n] are analyzed. Interaction between both systems of delocalized π and σ electrons creating alternant B-B bonds along the perimeter of a ribbon induces its high thermodynamic stability. The enhanced stability is related to the self-locked phenomenon.

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Publication details

The article was received on 18 Mar 2017, accepted on 19 May 2017 and first published on 19 May 2017


Article type: Communication
DOI: 10.1039/C7CP01740E
Citation: Phys. Chem. Chem. Phys., 2017, Accepted Manuscript
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    Silicon doped boron clusters: how to make stable ribbons?

    L. V. Duong and M. T. Nguyen, Phys. Chem. Chem. Phys., 2017, Accepted Manuscript , DOI: 10.1039/C7CP01740E

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