Nature Communications (Oct 2019)
Modification of boron nitride nanocages by titanium doping results unexpectedly in exohedral complexes
Abstract
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.