碳化硅团簇（SiC）$_n$（n=1-12）的垂直和绝热电离能
The vertical and adiabatic ionization energies of silicon carbide clusters, (SiC)$_n$, with n=1-12
摘要：
碳化硅（SiC）是富碳环境中的主要宇宙尘埃成分之一。然而，SiC粉尘的形成还没有得到很好的理解。特别是，SiC凝聚的初始阶段（即SiC成核）仍然不清楚，因为基本的构建块（即分子团簇）表现出（亚）纳米级的原子偏析。我们报告的垂直和绝热电离能的小碳化硅团簇，（SiC）$_n$，n=2-12，范围从6.6-10.0 eV，这是低于SiC分子（$\sim$ 10.6 eV）。最有利的结构的单电离（SiC）$_n^+$，n=5-12，阳离子类似于它们的中性对应物。然而，对于尺寸n=2-4，这些结构类似物是亚稳态的，并且不同的阳离子几何形状是有利的。此外，我们发现（SiC）$_5^+$阳离子很可能是一个过渡态.因此，我们把小，中性（SiC）$_n$集群的稳定性限制的约束，坚持通过（间）恒星辐射场或高温电离。
英文摘要：
Silicon carbide (SiC) is one of the major cosmic dust components in carbon-rich environments. However, the formation of SiC dust is not well understood. In particular, the initial stages of the SiC condensation (i.e. the SiC nucleation) remain unclear, as the basic building blocks (i.e. molecular clusters) exhibit atomic segregation at the (sub-)nanoscale. We report vertical and adiabatic ionization energies of small silicon carbide clusters, (SiC)$_n$ , n=2-12, ranging from 6.6-10.0 eV, which are lower than for the SiC molecule ($\sim$ 10.6 eV). The most favorable structures of the singly ionized (SiC)$_n^+$, n=5-12, cations resemble their neutral counterparts. However, for sizes n=2-4, these structural analogues are metastable and different cation geometries are favored. Moreover, we find that the (SiC)$_5^+$ cation is likely to be a transition state. Therefore, we place constraints on the stability limit for small, neutral (SiC)$_n$ clusters to persist ionization through (inter)-stellar radiation fields or high temperatures.
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