Formation, structure and properties of GeCn and Ge2Cn binary clusters

• 作 者: CAO Yali Li Guoliang TANG Zich
• 机 构: State Key Laboratory of Molecular Reaction Dynamics
• 出 处: 科学通报（英文版）
• 发表日期: 2004年期
• 关键词: germanium/carbon binary clusters density functional theory dissociation channel
• 基金项目: 国家自然科学基金

The binary cluster ions Ge2Cn+/Ge2Cn- and GeCn+ have been produced by laser ablation. The parity effect is present in the negative ions Ge2Cn-, though it is not very prominent. While the experiments tell that the parity effect is totally not shown in the positive ions Ge2Cn+. An extensive theoretical investigation on GeCn/GeCn+/GeCn-(n = 1-10) and Ge2Cn/Ge2Cn+/Ge2Cn-(n = 1-9) has been carried out by density functional theory at B3LPY level. The calculation shows that the low-lying states of GeCn/GeCn+/GeCn-(n = 1-10) and Ge2Cn/Ge2Cn+/Ge2Cn-(n = 1-9) are linear structure with germanium atoms locating at terminals respectively. The electronic distributions, ionization potential (IPad), electron affinity (EA) and increasing bonding energy reveal that the parity effect of neutral species is much stronger than that of ions, which is attributed to the valence π-electrons. It is explained that the differences between experiments and calculations are due to the kinetic factor in the formation of Ge2Cn±.