论文标题
潜在的分子半导体设备：比公认的Cyclo-C18具有更高稳定性和芳香性的环形CN（n = 10和14）
Potential molecular semiconductor devices: cyclo-Cn (n = 10 and 14) with higher stabilities and aromaticities than acknowledged cyclo-C18
论文作者
论文摘要
在实验中，成功分离Cyclo-C18是指碳环的开创性时期。在此，我们研究了Cyclo-CN（4 $ \ leq $ n $ \ leq $ 34）的热力学稳定性，并具有密度功能理论。当n = 4n + 2（n是整数）时，cyclo-cn（10 $ \ leq $ n $ \ leq $ 34）在热力学上稳定。尤其是，在热力学，动力学上，动态和光学上优先于Cyclo-C18，Cyclo-C10和Cyclo-C14是零维碳环的候选者。碳原子是Cyclo-C10，Cyclo-C14和Cyclo-C18中的SP杂交。 Cyclo-C14和Cyclo-C18具有交替的异常单键和三键，但Cyclo-C10具有相同的键。具有较大芳香族的Cyclo-C10，Cyclo-C14和Cyclo-C18具有垂直于彼此的平面和平面内PI系统。平面和平面内PI系统中的PI电子数量遵循Huckel规则。模拟的UV-VIS-NIR光谱表明了Cyclo-C14和Cyclo-C18的相似电子结构。
The successful isolation of cyclo-C18 in the experiment means the ground-breaking epoch of carbon rings. Herein, we studied the thermodynamic stabilities of cyclo-Cn (4 $\leq$ n $\leq$ 34) with density functional theory. When n = 4N + 2 (N is integer), cyclo-Cn (10 $\leq$ n $\leq$ 34) were thermodynamically stable. Especially, cyclo-C10 and cyclo-C14 were thermodynamically, kinetically, dynamically, and optically preferred to cyclo-C18, and were the candidates of zero-dimension carbon rings. The carbon atoms were sp hybridization in cyclo-C10, cyclo-C14 and cyclo-C18. Cyclo-C14 and cyclo-C18 had alternating abnormal single and triple bonds, but cyclo-C10 had equal bonds. Cyclo-C10, cyclo-C14, and cyclo-C18 with large aromaticities had out-plane and in-plane pi systems, which were perpendicular to each other. The number of pi electrons in out-plane and in-plane pi systems followed the Huckel rule. Simulated UV-vis-NIR spectra indicated the similar electronic structures of cyclo-C14 and cyclo-C18.
