Theoretical study on the structures and properties of LiCn, LiCn+, and LiCn- (n = 1-10) clusters

The lithium-doped carbon clusters LiCn, LiCn+, and LiCn- (n = 1-10) have been investigated systemically with density functional theory (DFT) method at the B3LYP/6-311+G* level. According to the total energies of different kinds of isomers, the LiCn, LiCn+, and LiCn- (n = 1-10) clusters have Li-terminated linear ground states structures, except for LiC2, LiC3, LiC2-, and LiCn- (n = 4-6). The incremental binding energies are evaluated to elucidate the stabilities of the clusters with different numbers of carbon atoms for neutral molecules, cations, and anions, respectively. Clear even-odd alternation effects are observed for the stability of the cationic LiCn+ clusters and anionic LiCn- clusters, while for neutral LiCn clusters the alternation effect is less pronounced. Similarly, the ionization potentials and electron affinities of LiCn also express an obvious parity alternation. In addition, the most favorable dissociation channels are acquired according to the fragmentation energies accompanying various pathways.