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

Cyclo[18]carbon (C) 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 C. To gain knowledge in this area, we systematically explored the stacking behaviors and the oxidation kinetics of C, as well the electronic transport behaviors of C 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 C. During the oxidation process of C, we found an evident center-capture effect in which the hollow rings would preferentially attract an O molecule into their centers. Moreover, the adsorption of O on the O-doped rings was dramatically enhanced by the O at the center of the ring, showing the reactivity-enhancing effect. The excellent electron transport property of central-O-doped C among 13 types of C oxides demonstrates the potential of C oxides as promising molecular devices for various applications. This study reveals the dynamic behaviors of C and provides theoretical guidance for use of C and C oxides in molecular devices.