Atomistic insights on the pressure-induced multi-layer graphene to diamond-like structure transformation
| العنوان: | Atomistic insights on the pressure-induced multi-layer graphene to diamond-like structure transformation |
|---|---|
| المؤلفون: | Peng Geng, Paulo S. Branicio |
| المصدر: | Carbon. 175:243-253 |
| بيانات النشر: | Elsevier BV, 2021. |
| سنة النشر: | 2021 |
| مصطلحات موضوعية: | Work (thermodynamics), Materials science, Graphene, Stacking, Diamond, 02 engineering and technology, General Chemistry, engineering.material, 010402 general chemistry, 021001 nanoscience & nanotechnology, 01 natural sciences, 0104 chemical sciences, law.invention, Molecular dynamics, Transformation (function), Chemical physics, law, engineering, General Materials Science, 0210 nano-technology, Bilayer graphene, Layer (electronics) |
| الوصف: | Recent results suggest a pressure-induced transformation of bilayer graphene to a diamond-like structure. Intriguingly, the reported transformation is absent or incomplete in multi-layer graphene beyond two layers, implying the suppression of the transformation by an unclear mechanism. In this work, we use reactive molecular dynamics simulations to describe the pressure-induced structural evolution of multi-layer graphene with two to six layers to pressures up to 200 GPa. The results show that bilayer graphene transforms into a diamond-like film, i.e., more than 75% sp3 hybridized atoms. In contrast, three- to six-layer graphene with AB layer stacking fail to form a diamond-like film up to 200 GPa. Bond formation analysis indicates that the transformation or its suppression is related to the generation of a bond chain structure across layers, connecting sp3 hybridized atoms. The result suggests that the ABA layer stacking is directly related to the hindering of the chain structure formation and the suppression of the transformation. Surprisingly, the bond-chain-structure transformation mechanism is effective in three-layer graphene with ABC layer stacking, as well as five-layer graphene with ABCAB layer stacking. That suggests that stacking faults are effective catalysts for the high-pressure transformation of multi-layer graphene to diamond. |
| تدمد: | 0008-6223 |
| DOI: | 10.1016/j.carbon.2021.01.007 |
| URL الوصول: | https://explore.openaire.eu/search/publication?articleId=doi_________::ff662cee9c0ade3254e82a5c4ad18007 https://doi.org/10.1016/j.carbon.2021.01.007 |
| Rights: | CLOSED |
| رقم الانضمام: | edsair.doi...........ff662cee9c0ade3254e82a5c4ad18007 |
| قاعدة البيانات: | OpenAIRE |
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