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Metastable exohedrally decorated Borospherene B₄₀.

ABSTRACT: The experimental discovery of borospherene, the only non-carbon fullerene observed in nature, has generated a lot of interest in the scientific community and led to the theoretical prediction of various endohedrally and exohedrally decorated borospherene. We apply Minima Hopping Method (MHM), a global geometry optimization algorithm at the density functional level to check the stability of recently proposed exohedrally decorated borospherenes M₆@B₄₀ for (M?=?Li, Na, K, Rb, Be, Mg, Ca, Sr, Sc and Ti). By performing short MHM runs, we find that the proposed fullerene structures are not global minima. Our new lowest energy structures are significantly deformed and of much lower symmetry. These low energy structures spontaneously aggregate by forming chemical bonds when they are brought together. Therefore, it would be challenging to synthesize bulk materials made out of the theoretically postulated exohedrally decorated borospherenes such as B₄₀M₆ which might have technologically useful properties.

SUBMITTER: Saha S

PROVIDER: S-EPMC5548771 | biostudies-literature | 2017 Aug

REPOSITORIES: biostudies-literature

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Metastable exohedrally decorated Borospherene B40.

Saha Santanu S Genovese Luigi L Goedecker Stefan S

Scientific reports 20170808 1

The experimental discovery of borospherene, the only non-carbon fullerene observed in nature, has generated a lot of interest in the scientific community and led to the theoretical prediction of various endohedrally and exohedrally decorated borospherene. We apply Minima Hopping Method (MHM), a global geometry optimization algorithm at the density functional level to check the stability of recently proposed exohedrally decorated borospherenes M6@B40 for (M = Li, Na, K, Rb, ...[more]

PMID: 28790373

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