The structure and energetics of carbon-nitrogen clusters

The structures and energies of clusters of carbon and nitrogen with up to 12 atoms have been investigated by density functional theory using the hybrid B3LYP functional and the cc-pVTZ basis set. This is the first systematic study of these clusters. Geometries are reported for the lowest energy states at this level of theory. Linear structures tend to be the global minima for clusters containing one or two nitrogen atoms, and patterns in the electronic structure of these clusters are reported. More complex branched structures lie close in energy to the linear conformations and, for clusters greater than six atoms and containing three or more nitrogen atoms, these branched structures are the minimum energy conformers. Comparisons are made with pure carbon and silicon-carbon clusters.