| Cite this article as: Liang Dong-Wei,Wen Zi-Hao,Cheng Shi-Long,Cao Guang-Teng,Zhang Cheng. A study of the dissociative behaviour of graphite-structured superslip members based on first principles [J]. J. At. Mol. Phys.(原子与分子物理学报), 2026, 43: 051003 (in Chinese) |
| A study of the dissociative behaviour of graphite-structured superslip members based on first principles |
| Hits 223 Download times 5 Received:April 23, 2025 Revised:May 18, 2025 |
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| DOI
10.19855/j.1000-0364.2026.051003 |
| Key Words
Graphite First principles Structural superslip Cleavage energy |
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| Abstract
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| Based on density functional theory (DFT), the variation law of dissociation energy when rectangular and circular structural superslip members are dissociated from non-metric contact surfaces is investigated.The results show that when the upper graphene layer on the non-metric contact surface of rectangular and circular structured superslip members is rotated with the substrate layer, the dissociation energy required for dissociation becomes larger than that when no rotation occurs. For rectangular graphite superslip members, the dissociation energy required for dissociation is 0.2 Ha when the layers are rotated by 30° and 60°, and 0.15 Ha when the layers are rotated by 15°, 30°, and 45°. Analysed at the electronic level, when the upper graphene layer is rotated to a certain extent, the interlayer charges of rectangular and circular graphite superslip members. The accumulation or dissipation of the interlayer charge in rectangular and circular graphene superslip members is less compared to that in the unrotated structure, indicating that the electrostatic repulsion between the layers becomes smaller, the adhesion between the layers becomes stronger, and the energy required for dissociation becomes larger when the superstructure is rotated to a certain extent. |
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