Assignment of photoelectron spectra of MC2 (M= V, Cr, Fe, and Co)

作者：Yuan Yong Bo^*; Deng Kai Ming; Liu Yu Zhen; Tang Chun Mei

来源：Chinese Physics Letters, 2006, 23(7): 1761-1764.

Hybrid density functional theory (DFT) calculations are performed to study MC2 (M=V, Cr, Fe and Co) clusters in the neutral and anionic charge states. We find that the equilibrium geometries of MC2 and their anions are all cyclic structures with C-2v symmetry, which agrees well with the previous theoretical studies. The Mulliken charge and spin populations of MC2 clusters and their anions are also calculated, and it is found that the electron charge transformations from anions to neutral molecules mainly take place on the M atoms. Time-dependent DFT is used to calculate the excited states, and a theoretical assignment for the features in the experimental photoelectron spectrum is given, which are in good agreement with the available experimental data.

• 出版日期2006-7
• 单位南京大学