First-principles calculations on the role of CN precursors for the formation of fullerene-like carbon nitride

摘要: Abstract First-principles calculations were utilized to study the formation mechanisms of fullerene-like structure in carbon nitride compounds context aligned incorporation CN precursors along edges evolving sheets during vapor phase synthesis. The dimers and cyanogen molecules promotes an initial stabilization pentagon defects, necessary for observed bending graphene multilayers these compounds. theoretical results corroborate recent experimental findings suggesting that preformed C x N y species, besides atoms ions, play important role growth FL thin films by reactive magnetron sputtering.