Structure, stability, and fragmentation of small carbon clusters

Abstract

Accurate ab initio calculations are performed to study the structures and energies of small carbon clusters (C_n, n=2–10). The effects of polarization functions and electron correlation are included in these calculations. Significant odd–even alternation is found in the nature of the cluster geometries with the odd‐numbered clusters having linear structures and many of the even‐numbered clusters preferring cyclic structures. Energetically, odd‐numbered clusters (up to C₇) are found to be more stable than the adjacent even‐numbered clusters. Ionization potentials are calculated and used in conjunction with the cluster energies to explain the fragmentation behavior of small carbon cluster ions.