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二维氟石墨烯/MoS2异质结构的超润滑性:第一性原理研究

Superlubricity of two-dimensional fluorographene/MoS2 heterostructure: a first-principles study.

作者信息

Wang Lin-Feng, Ma Tian-Bao, Hu Yuan-Zhong, Zheng Quanshui, Wang Hui, Luo Jianbin

机构信息

State Key Laboratory of Tribology, Tsinghua University, Beijing 100084, People's Republic of China. Institute of Bio-inspired Structure and Surface Engineering, Nanjing University of Aeronautics and Astronautics, Nanjing 210016, People's Republic of China.

出版信息

Nanotechnology. 2014 Sep 26;25(38):385701. doi: 10.1088/0957-4484/25/38/385701. Epub 2014 Sep 2.

DOI:10.1088/0957-4484/25/38/385701
PMID:25180979
Abstract

The atomic-scale friction of the fluorographene (FG)/MoS2 heterostructure is investigated using first-principles calculations. Due to the intrinsic lattice mismatch and formation of periodic Moiré patterns, the potential energy surface of the FG/MoS2 heterostructure is ultrasmooth and the interlayer shear strength is reduced by nearly two orders of magnitude, compared with both FG/FG and MoS2/MoS2 bilayers, entering the superlubricity regime. The size dependency of superlubricity is revealed as being based on the relationship between the emergence of Moiré patterns and the lattice mismatch ratio for heterostructures.

摘要

采用第一性原理计算方法研究了氟石墨烯(FG)/二硫化钼(MoS2)异质结构的原子尺度摩擦。由于固有的晶格失配和周期性莫尔条纹的形成,FG/MoS2异质结构的势能面极其光滑,与FG/FG和MoS2/MoS2双层结构相比,层间剪切强度降低了近两个数量级,进入了超润滑状态。超润滑的尺寸依赖性被揭示为基于莫尔条纹的出现与异质结构的晶格失配率之间的关系。

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