Hollow C3N4 nanoclusters from first principles

We propose carbon nitride clusters based on first-principles density-functional calculations. Their cagelike structures preserve the stoichiometry (except for slight variations) and coordination of graphite- C₃N₄ , with aromatic C₃N₃ rings joined by triply coordinated nitrogen atoms. The proposed clusters, with true nanometric sizes of ∼1nm , are much smaller than others previously reported. Their stability was studied by molecular-dynamics simulations at high temperature. Their formation energy and electronic properties were calculated and the interaction with a metallic surface has been also studied.