Nanocrystal (Ti14C13) to metallocarbohedrene (Ti8C13): structural principles and mechanism

Density functionals computations were carried out to model the geometric and electronic configurations of Ti14C13 and Ti8C13 as uncharged metal-carbon clusters and as positive ions. The intermediates Ti13C13, Ti12C13, Ti11C13, Ti10C13 and Ti9C13 formed during the conversion of Ti14C13 to Ti8C13 were also characterized. The models demonstrated the geometrical linkage between titanium extrusion or photodissociation process and the carbon-carbon bond formation process.