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

Cyclo[18]carbon (C 18 ) 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 18 . To gain knowledge in this area, we systematically explored the stacking behaviors and the oxidation kinetics of C 18 , as well the electronic transport behaviors of C 18 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 18 . During the oxidation process of C 18 , we found an evident center-capture effect in which the hollow rings would preferentially attract an O 2 molecule into their centers. Moreover, the adsorption of O 2 on the O 2 -doped rings was dramatically enhanced by the O 2 at the center of the ring, showing the reactivity-enhancing effect. The excellent electron transport property of central-O 2 -doped C 18 among 13 types of C 18 oxides demonstrates the potential of C 18 oxides as promising molecular devices for various applications. This study reveals the dynamic behaviors of C 18 and provides theoretical guidance for use of C 18 and C 18 oxides in molecular devices.