Potential molecular semiconductor devices: cyclo-Cn (n = 10 and 14) with higher stabilities and aromaticities than acknowledged cyclo-C18. Issue 8 (18th February 2020)

• Record Type: Journal Article
• Authors: Li, Mengyang; Gao, Zhibin; Han, Yanbo; Zhao, Yaoxiao; Yuan, Kun; Nagase, Shigeru; Ehara, Masahiro; Zhao, Xiang
• Is Part Of: Physical chemistry chemical physics. Volume 22:Issue 8(2020)
• Page Start: 4823
• Page End: 4831
• Publication Date: 2020-02-18
• Subjects: Chemistry, Physical and theoretical -- Periodicals; 541.3
• DOI: 10.1039/d0cp00167h
• Languages: English
• ISSNs: 1463-9076

Abstract

Abstract : Theoretical calculations reveal that the zero-dimensional allotropes of carbon atoms, cyclo-C n ( n = 10 and 14), have higher thermodynamic, kinetic, optical, and dynamic stabilities and aromaticity than the acknowledged cyclo-C18 . Abstract : The successful synthesis and isolation of cyclo-C18 in experiments is a ground-breaking development in carbon rings. Herein, we studied the thermodynamic stabilities of cyclo-C n (4 ≤ n ≤ 34) with hybrid density functional theory. When n = 4 N + 2 ( N is an integer), cyclo-C n were thermodynamically stable. In particular, cyclo-C10 and cyclo-C14 were more thermodynamically, kinetically, dynamically, and optically stable compared with the acknowledged cyclo-C18, and were potential candidates for zero-dimensional carbon rings. Cyclo-C n ( n = 10 and 14) show similar molecular semiconductor characteristics to the acknowledged cyclo-C18 . The carbon atoms were sp hybridized 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-of-plane and in-plane π systems, which were perpendicular to each other. The number of π electrons in the out-of-plane and in-plane π systems, respectively, followed the standard Hückel aromaticity rule. Simulated UV-vis-NIR spectra indicated similar electronic structures of cyclo-C14 and cyclo-C18 .