Theoretical study of structures and stabilities of C mN 2 ( m=1–14) ions

Abstract

Geometrical and electronic properties of C m N 2 ( m=1–14) positively and negatively charged clusters have been investigated by hybrid B3LYP functional at the respective 6-311G(d) and 6-311+G(d) levels. Our results revealed that C m N 2 ( m=2–14) cationic ions and C m N 2 ( m=6–14) anions form linear conformer with D ∞h symmetry except for C 11N 2 + cationic ion whereas C m N 2 ( m=1–5) anions form chain-like arrangements. Two N atoms favor to bond at ends in linear and chain-like configurations. Both calculated HOMO–LUMO gaps and adiabatic ionization potentials showed that the C m N 2 ( m=1–14) clusters with even m are more stable than those with odd m. The second difference in energy for C m N 2 + ( m=1–14) ions revealed that the cationic ions with even m are more stable than those with odd m, which is consistent with the observed cationic even–odd alternation of the TOF signal intensities. The relative stability of anions is in opposition to that of cationic clusters.