Ab Initio Study of the Friction Mechanism of Fluorographene and Graphane
Ab Initio Study of the Friction Mechanism of Fluorographene and Graphane
复制标题
氟石墨烯与石墨烷摩擦机理的从头算研究
DOI：
10.1021/jp401097a
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发表时间：
2013-06
影响因子：
3.7
通讯作者：
Shao, Tian-Min
中科院分区：
文献类型：
--
作者：
Wang, Lin-Feng;Ma, Tian-Bao;Hu, Yuan-Zhong;Wang, Hui;Shao, Tian-Min
采用包含色散修正的密度泛函理论（DFT-D）研究了含氟石墨烯和石墨烷中原子尺度的摩擦。由于界面处F或H原子之间的排斥静电力引起的低层间相互作用，氟石墨烯和石墨烷表现出低摩擦。此外，由于H原子的电负性比F原子小，层间距和系统能量的变化，这主要是由分散能的变化在加载和滑动过程中，如本文所阐明的，被发现在石墨烷中大得多，这很好地解释了石墨烷中比在氟石墨烯中更大的摩擦。氟代石墨烯中F原子的电荷越多，层间距的变化越小，这最终减小了氟代石墨烯中色散能的变化。该研究从理论上揭示了各种图中原子尺度摩擦的一般机制..
The atomic-scale friction in fluorographene and graphane is investigated employing the density functional theory calculation including the dispersion correction (DFT-D). Fluorographene and graphane exhibit low friction because of the low interlayer interaction induced by the repulsive electrostatic forces between F or H atoms at the interfaces. Moreover, owing to the less electronegativity of H atoms than F atoms, the variation of interlayer spacing and system energy corrugation, which is predominantly determined by the variation of dispersion energy during both loading and sliding processes, as elucidated in this paper, is found to be much larger in graphane, which well explains the larger friction in graphane than in fluorographene. The more charged F atom in fluorographene diminishes the variation of the interlayer spacing, which finally decreases the variation of the dispersion energy in the fluorographene. The study theoretically reveals the general mechanism of atomic-scale friction in various graph...
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影响因子：
3
作者：
Grimme, Stefan
通讯作者：
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影响因子：
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作者：
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作者：
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通讯作者：
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影响因子：
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作者：
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通讯作者：
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