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 (Cn, 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.