The structure and energetics of carbon-nitrogen clusters

The structures and energies of clusters of carbon and nitrogen with up to 1 2 atoms have been investigated by density functional theory using the hybri d B3LYP functional and the cc-pVTZ basis set. This is the first systematic study of these clusters. Geometries are reported for the lowest energy stat es 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 elec tronic structure of these clusters are reported. More complex branched stru ctures lie close in energy to the linear conformations and, for clusters gr eater than six atoms and containing three or more nitrogen atoms, these bra nched structures are the minimum energy conformers. Comparisons are made wi th pure carbon and silicon-carbon clusters.