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Structural and electronic properties of ConC3?/0 and ConC4?/0 (n = 1?4) clusters: mass-selected anion photoelectron spectroscopy and density functional theory calculations
郑卫军
Author NameAffiliationE-mail
郑卫军 中国科学院化学研究所 zhengwj@iccas.ac.cn 
Abstract:
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. 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 Co3C3 is a three-dimensional structure with a C2 unit and a C atom connecting to two faces of the Co3 triangle. In Co3C3?/0 and Co4C3?/0 clusters, the three C atoms are separated into a C2 unit and a C atom by the cobalt atoms. The four C atoms of Co3C4?/0 are divided into two C2 units, while those of Co4C4?/0 are divided into a C2 unit and two C atoms.
Key words:  Cluster Chemistry, Physical Chemistry
FundProject:
Structural and electronic properties of ConC3?/0 and ConC4?/0 (n = 1?4) clusters: mass-selected anion photoelectron spectroscopy and density functional theory calculations
郑卫军
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. 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 Co3C3 is a three-dimensional structure with a C2 unit and a C atom connecting to two faces of the Co3 triangle. In Co3C3?/0 and Co4C3?/0 clusters, the three C atoms are separated into a C2 unit and a C atom by the cobalt atoms. The four C atoms of Co3C4?/0 are divided into two C2 units, while those of Co4C4?/0 are divided into a C2 unit and two C atoms.
关键词:  Cluster Chemistry, Physical Chemistry
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