Structural and Electronic Properties of ConC3-/0 and ConC4-/0 (n=1-4) Clusters: Mass-Selected Anion Photoelectron Spectroscopy and Density Functional Theory Calculations

摘要

We investigated the structural evolution and electronic properties of ConC3-/0 and ConC4-/0 (n=1-4) clusters by using mass-selected photoelectron spectroscopy and density functional theory calculations.The adiabatic and vertical detachment energies of Co1-4C3-and Co1-4C4-were obtained from their photoelectron spectra.By comparing the theoretical results with the experimental data,the global minimum structures were determined.The results indicate that the carbon atoms of C0nC3-/0 and ConC4-/0 (n=1-4) are separated from each other gradually with increasing number of cobalt atoms but a C2 unit still remains at n=4.It is interesting that the Co2C3-and Co2C4-anions have planar structures whereas the neutral Co2C3 and Co2C4 have linear structures with the Co atoms at two ends.The Co3C3-anion has a planar structure with a Co2C2 four-membered ring and a Co3C four-membered ring sharing a Co-Co bond,while the neutral C03C3 is a three-dimensional structure with a C2 unit and a C atom connecting to two faces of the Co3 triangle.