Atomistic Frictional Properties of the C(100)2x1-H Surface

IF 1.5 Q3 ENGINEERING, MECHANICAL
P. Jones, Huan Tang, Y. Hsia, Xiaoping Yan, J. Kiely, Junwei Huang, C. Platt, Xiaoding Ma, M. Stirniman, Lang Dinh
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引用次数: 2

Abstract

Density functional theory- (DFT-) based ab initio calculations were used to investigate the surface-to-surface interaction and frictional behavior of two hydrogenated C(100) dimer surfaces. A monolayer of hydrogen atoms was applied to the fully relaxed C(100)2x1 surface having rows of C=C dimers with a bond length of 1.39 A. The obtained C(100)2x1-H surfaces (C–H bond length 1.15 A) were placed in a large vacuum space and translated toward each other. A cohesive state at a surface separation of 4.32 A that is stabilized by approximately 0.42 eV was observed. An increase in the charge separation in the surface dimer was calculated at this separation having a 0.04 e transfer from the hydrogen atom to the carbon atom. The Mayer bond orders were calculated for the C–C and C–H bonds and were found to be 0.962 and 0.947, respectively. σ C–H bonds did not change substantially from the fully separated state. A significant decrease in the electron density difference between the hydrogen atoms on opposite surfaces was seen and assigned to the effects of Pauli repulsion. The surfaces were translated relative to each other in the (100) plane, and the friction force was obtained as a function of slab spacing, which yielded a 0.157 coefficient of friction.
C(100)2x1-H表面的原子摩擦性质
基于密度泛函理论(DFT)的从头计算研究了两种氢化C(100)二聚体表面的表面相互作用和摩擦行为。在完全松弛的C(100)2x1表面上放置了一层单层氢原子,该表面具有成排的键长为1.39 A的C=C二聚体。得到的C(100)2x1-H表面(C - h键长1.15 A)被放置在一个大的真空空间中,并相互平移。在4.32 A的表面分离处,观察到一个约0.42 eV稳定的内聚态。在表面二聚体中电荷分离的增加是在这种分离中计算出来的,从氢原子到碳原子的转移有0.04 e。C-C键和C-H键的Mayer键阶分别为0.962和0.947。σ C-H键在完全分离状态下没有明显变化。相反表面氢原子之间的电子密度差显著减小,这是由于泡利斥力的作用。在(100)平面中,对表面进行相对平移,得到了摩擦力作为板间距的函数,得到了0.157的摩擦系数。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
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来源期刊
Advances in Tribology
Advances in Tribology ENGINEERING, MECHANICAL-
CiteScore
5.00
自引率
0.00%
发文量
1
审稿时长
13 weeks
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