Nature Communications (Oct 2019)

Modification of boron nitride nanocages by titanium doping results unexpectedly in exohedral complexes

  • Ruyi Li,
  • Yang Wang

DOI
https://doi.org/10.1038/s41467-019-12877-0
Journal volume & issue
Vol. 10, no. 1
pp. 1 – 8

Abstract

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Although isolated experimentally, the molecular structures of metal-containing boron nitride cages are still unknown. Here the authors show via DFT calculations that externally bound complexes of boron nitride fullerenes doped with a single titanium atom are strikingly more stable than the endohedral ones.