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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Ionization Bands and Electron Affinities of Mixed Boron-Nitrogen B_nN_n Clusters (n = 3,4,5)
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Ionization Bands and Electron Affinities of Mixed Boron-Nitrogen B_nN_n Clusters (n = 3,4,5)

机译：混合硼氮B_nN_n团簇的电离能带和电子亲和力（n = 3,4,5）

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摘要

The ionization bands and electron affinities of medium-size B_nN_n clusters (n = 3,4,5) have been investigated by means of one-particle Green's function calculations using the outer-valence Green's function (OVGF) approximation or the third-order algebraic diagrammatic construction [ADC(3)] scheme. Despite their structural similarity with isoelectronic cumulenic carbon chains and rings, these clusters do not exhibit a significant breakdown of the orbital picture of ionization, with the exception of the N_(2s) bands (∈_b > 25 eV), which relate exclusively to complex sets of shake-up lines. The main (one-hole) ionization bands provide specific signatures for ring topologies based on n equivalent vertices, whereas a reduction of the curvature of N-B-N bridges with increasing system size can be followed from the N_(2s) bands. The B_3N_3~- anion is slightly stable against electron loss, whereas negative vertical electron affinities are obtained for B_4N_4 and B_5N_5.
机译：利用外价格林函数（OVGF）近似或三阶代数，通过单粒子格林函数计算，研究了中型B_nN_n团簇（n = 3,4,5）的电离能带和电子亲和力图解构造[ADC（3）]方案。尽管它们与等电积碳碳链和环具有结构相似性，但这些簇没有显示出电离的轨道图的显着分解，除了N_（2s）谱带（ε_b> 25 eV）例外，这仅与络合物有关多套修正线。主（单孔）电离带基于n个等效顶点为环拓扑提供特定的特征，而N-B-N桥的曲率随着系统尺寸的增加而减小，可以从N_（2s）频带中获得。 B_3N_3-阴离子对电子损失略微稳定，而对于B_4N_4和B_5N_5则获得负的垂直电子亲和力。

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