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Open AccessArticle

Atomic-Scale Friction on Monovacancy-Defective Graphene and Single-Layer Molybdenum-Disulfide by Numerical Analysis

by Haosheng Pang 1,†, Hongfa Wang 1,†, Minglin Li 1,2,* and Chenghui Gao 1,*
1
School of Mechanical Engineering and Automation, Fuzhou University, Fuzhou, Fujian 350002, China
2
Fujian Key Laboratory of Medical Instrumentation and Pharmaceutical Technology, Fuzhou University, Fuzhou, Fujian 350002, China
*
Authors to whom correspondence should be addressed.
These authors contributed equally to this work.
Nanomaterials 2020, 10(1), 87; https://doi.org/10.3390/nano10010087
Received: 6 December 2019 / Revised: 23 December 2019 / Accepted: 26 December 2019 / Published: 2 January 2020
(This article belongs to the Section Nanocomposite Thin Films and 2D Materials)
Using numerical simulations, we study the atomic-scale frictional behaviors of monovacancy-defective graphene and single-layer molybdenum-disulfide (SLMoS2) based on the classical Prandtl–Tomlinson (PT) model with a modified interaction potential considering the Schwoebel–Ehrlich barrier. Due to the presence of a monovacancy defect on the surface, the frictional forces were significantly enhanced. The effects of the PT model parameters on the frictional properties of monovacancy-defective graphene and SLMoS2 were analyzed, and it showed that the spring constant of the pulling spring cx is the most influential parameter on the stick–slip motion in the vicinity of the vacancy defect. Besides, monovacancy-defective SLMoS2 is found to be more sensitive to the stick–slip motion at the vacancy defect site than monovacancy-defective graphene, which can be attributed to the complicated three-layer-sandwiched atomic structure of SLMoS2. The result suggests that the soft tip with a small spring constant can be an ideal candidate for the observation of stick–slip behaviors of the monovacancy-defective surface. This study can fill the gap in atomic-scale friction experiments and molecular dynamics simulations of 2D materials with vacancy-related defects. View Full-Text
Keywords: numerical simulations; Prandtl–Tomlinson (PT) model; Schwoebel–Ehrlich barrier; monovacancy-defective graphene and single-layer molybdenum-disulfide (SLMoS2); atomic-scale friction numerical simulations; Prandtl–Tomlinson (PT) model; Schwoebel–Ehrlich barrier; monovacancy-defective graphene and single-layer molybdenum-disulfide (SLMoS2); atomic-scale friction
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MDPI and ACS Style

Pang, H.; Wang, H.; Li, M.; Gao, C. Atomic-Scale Friction on Monovacancy-Defective Graphene and Single-Layer Molybdenum-Disulfide by Numerical Analysis. Nanomaterials 2020, 10, 87.

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