用计算化学寻找空间中稳定的富勒烯
Searching for stable fullerenes in space with computational chemistry
摘要：
我们报告了一个计算研究的稳定性和红外（IR）振动光谱的中性和单电离富勒烯笼含有44和70个碳原子之间。稳定性的特征在于每个CC键的标准生成焓、HOMO-LUMO间隙和消除C $_2$片段所需的能量。我们比较了模拟的红外光谱的富勒烯物种观察到的几个行星状星云（Tc 1，SMP SMC 16，和SMP LMC 56），其中强C $_{60}$发射已被检测到的发射光谱。虽然我们无法最终确定C $_{60}$和C $_{70}$以外的富勒烯，但我们的结果表明，在这些天体中可能存在较小的（44，50和56个原子）笼。当詹姆斯·韦伯太空望远镜上线时，我们的预测将有可能得到观测证实。
英文摘要：
We report a computational study of the stability and infrared (IR) vibrational spectra of neutral and singly ionised fullerene cages containing between 44 and 70 carbon atoms. The stability is characterised in terms of the standard enthalpy of formation per CC bond, the HOMO-LUMO gap, and the energy required to eliminate a C$_2$ fragment. We compare the simulated IR spectra of these fullerene species to the observed emission spectra of several planetary nebulae (Tc 1, SMP SMC 16, and SMP LMC 56) where strong C$_{60}$ emission has been detected. Although we could not conclusively identify fullerenes other than C$_{60}$ and C$_{70}$, our results point to the possible presence of smaller (44, 50, and 56-atom) cages in those astronomical objects. Observational confirmation of our prediction should become possible when the James Webb Space Telescope comes online.
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