Year: 2013
Type: article
Abstract: So far, no boron fullerenes were synthesized: more compact sp(3)-bonded clusters are energetically preferred. To circumvent this, metallic clusters have been suggested by Pochet et al. [Phys. Rev. B 83, 081403(R) (2011)] as "seeds" for a possible synthesis which would topologically protect the sp(2) sector of the configuration space. In this paper, we identify a basic pentagonal unit which allows a balance between the release of strain and the self-doping rule. We formulate a guiding principle for the stability of boron fullerenes, which takes the form of an isolated filled pentagon rule (IFPR). The role of metallic clusters is then reexamined. It is shown that the interplay of the IFPR and the seed-induced doping breaks polymorphism and its related problems: it can effectively select between different isomers and reduce the reactivity of the boron shells. The balance between self and exterior doping represents the best strategy for boron buckyball synthesis.
Source: The Journal of Chemical Physics
DOI: 10.1063/1.4802775
Authors: Paul Boulanger, Maxime Morinière, Luigi Genovese, Pascal Pochet
Language: English
Subfield: Materials Chemistry
Field: Materials Science
Domain: Physical Sciences
Open Access status: green
OpenAlex ID: W2055745481