Formation, structure and properties of GeCn± and Ge2Cn± binary clusters

The binary cluster ions Ge₂C_n⁺/Ge₂C_n^- and GeC_n⁺ have been produced by laser ablation. The parity effect is present in the negative ions Ge₂C_n^-, though it is not very prominent. While the experiments tell that the parity effect is totally not shown in the positive ions Ge₂C_n⁺. An extensive theoretical investigation on GeCn/GeC_n⁺/GeC_n^-(n=1-10) and Ge₂Cn/Ge₂C_n⁺/Ge₂C_n^-(n=1-9) has been carried out by density functional theory at B3LPY level. The calculation shows that the low-lying states of GeC_n/GeC_n⁺/GeC_n^-(n=1-10) and Ge₂C_n/Ge₂C_n⁺/Ge₂C_n^-(n=1-9) are linear structure with germanium atoms locating at terminals respectively. The electronic distributions, ionization potential (IP_ad), 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 Ge₂C_n^±.

Formation, structure and properties of GeC n ± and Ge2C n ± binary clusters

The binary cluster ions Ge₂C_n ⁺/Ge₂C_n ⁻ and GeC_n ⁺ have been produced by laser ablation. The parity effect is present in the negative ions Ge₂C_n ⁻, though it is not very prominent. While the experiments tell that the parity effect is totally not shown in the positive ions Ge₂C_n ⁺. An extensive theoretical investigation on GeC_n/GeC_n ⁺/GeC_n ⁻(n = 1–10) and Ge₂C_n/Ge₂C_n+/Ge₂C_n-(n = 1–9) has been carried out by density functional theory at B3LPY level. The calculation shows that the low-lying states of GeC_n/GeC_n ⁺/GeC_n ⁻(n = 1–10) and Ge₂C_n/Ge₂C_n ⁺/Ge₂C_n ⁻(n = 1–9) are linear structure with germanium atoms locating at terminals respectively. The electronic distributions, ionization potential (IP_ad), 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 Ge₂C _n ^±