潜在的分子半导体器件：环Cn（n = 10和14），具有比公认的cyclo-C18更高的稳定性和芳香性
Potential molecular semiconductor devices: cyclo-Cn (n = 10 and 14) with higher stabilities and aromaticities than acknowledged cyclo-C18
摘要：
实验中成功分离出C18环，标志着碳环的开创性时代。本文用密度泛函理论研究了环Cn（4 $\leq$ n $\leq$ 34）的热力学稳定性.当n = 4 N + 2（N为整数）时，环Cn（10 $\leq$ n $\leq$ 34）是稳定的.特别是环C10和环C14在热力学、动力学、动力学和光学上都优于环C18，是零维碳环的候选者。C10、C14和C18环上的碳原子为sp杂化。环C14和环C18具有交替的异常单键和三键，但环C10具有相等的键。具有大芳香性的环-C10、环-C14和环-C18具有彼此垂直的面外和面内π系统。面外和面内π系统中的π电子数遵循休克尔规则。模拟的UV-vis-NIR光谱表明，环C14和环C18的电子结构相似。
英文摘要：
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.
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