Structures and stabilities of charged cobalt-doped carbon clusters

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• 作者：Pilar Redondo ; Carmen Barrientos ; Antonio Largo
• 关键词：Density functional ; Systematic trend ; Cobalt-doped carbon cluster ; Ionization potential ; Electron affinity
• 刊名：International Journal of Mass Spectrometry
• 出版年：2008
• 期刊代码：43_13873806
• 类别：ch
• 出版时间：1 May 2008
• 卷：272
• 期：2-3
• 页码：187-198
• 文件大小：1613 K

摘要

The structure and properties of the different linear, fan and cyclic isomers of CoC_n⁺ and CoC_n⁻ (n = 1–8) clusters have been calculated using the B3LYP method with the 6–311+G(d) basis set. The stability of clusters as a function of the size has been discussed in terms of the incremental binding energies. Linear, fan and cyclic structures of CoC_n⁺ clusters show a clear even–odd alternation in stability, n-odd members being more stable than the corresponding n-even ones. An opposite parity effect is found for linear and fan CoC_n⁻ clusters, whereas the relative stability of cyclic isomers decrease with n. Linear structures are the most stable CoC_n⁺ and CoC_n⁻ clusters, with the only exception of CoC₂^+/− and CoC₇⁻ where the fan and cyclic arrangements are slightly lower in energy. The computed ionization potentials for the three structures show a clear even–odd alternation, with higher values for n-even clusters than for n-odd ones. Electron affinities for CoC_n clusters increase along the series.