Parallel-Self-Assembling Stack, Center-Capture Effect, and Reactivity-Enhancing Effect of N-Layer (N = 1, 2, 3) Cyclo[18]carbon

Cyclo[18]carbon (C18) is an captivating allotrope of carbon synthesized recently, which has drawn the attention among scientists. There are still few studies on the dynamic behaviors of C18. To gain knowledge in this area, we systematically explored the stacking behaviors and the oxidation kinetics of C18, as well the electronic transport behaviors of C18 oxides, by density functional theory and nonequilibrium Green’s function calculations combined with reactive force field molecular dynamics simulations. The parallel-self-assembling behaviors were observed in the stack of two- or three-layer C18. During the oxidation process of C18, we found an evident center-capture effect in which the hollow rings would preferentially attract an O2 molecule into their centers. Moreover, the adsorption of O2 on the O2-doped rings was dramatically enhanced by the O2 at the center of the ring, showing the reactivity-enhancing effect. The excellent electron transport property of central-O2-doped C18 among 13 types of C18 oxides demonstrates the potential of C18 oxides as promising molecular devices for various applications. This study reveals the dynamic behaviors of C18 and provides theoretical guidance for use of C18 and C18 oxides in molecular devices.