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Two-dimensional (2D) van der Waals layered materials have been widely used as lubricant. Penta-graphene (PG), a 2D carbon allotrope exclusively composed of irregular carbon pentagons has recently been predicted to have superlubricating property. In the present study, by combining the molecular dynamics simulation and first-principles calculations, we investigated the frictional property of PG in both commensurate and incommensurate contacts. Our calculations show the ultra-low friction at the interface of relatively rotated bilayer PG with twist angles of more than 10° away from the commensurate configuration. Meanwhile, our calculations demonstrate the isotropy of the ultra-low friction at the interface of incommensurate contact, in contrast to the anisotropic of the commensurate contacting interface. Additionally, the evolution of friction force and the fluctuation of potential energy along sliding path correlate closely with the interface’s structure. The energetics and charge density explain the difference between the friction at the interfaces of the commensurate and incommensurate contacts. Not only that, we found the correlation between the intrinsic structural feature and interlayer binding energy. Importantly, our findings on the retainment of the ultra-low friction under work conditions indicates that the superlubricating state of PG has good practical adaptability.
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