The binary cluster ions Ge2Cn+/Ge2Cn? and GeCn+ have been produced by laser ablation. The parity ef- fect is present in the negative ions Ge2Cn?, though it is not very prominent. While the experiments tell that the pa...The binary cluster ions Ge2Cn+/Ge2Cn? and GeCn+ have been produced by laser ablation. The parity ef- fect 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 calcula- tion 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), elec- tron 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 cal- culations are due to the kinetic factor in the formation of Ge2Cn±.展开更多
基金supported by the National Natural Science Foundation of China(Grant No.20302020)
文摘The binary cluster ions Ge2Cn+/Ge2Cn? and GeCn+ have been produced by laser ablation. The parity ef- fect 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 calcula- tion 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), elec- tron 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 cal- culations are due to the kinetic factor in the formation of Ge2Cn±.
