| Formation of Moire superstructure of epitaxial graphene on Pt(111): A molecular dynamic simulation investigation | |
Sun B1; 欧阳文泽2 ; Gu JB1; Wang CJ1; Wang JJ3; Mi LW1
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| Corresponding Author | Sun, Bin([email protected]) ; Ouyang, Wenze([email protected]) |
| Source Publication | MATERIALS CHEMISTRY AND PHYSICS
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| 2020-10-01 | |
| Volume | 253Pages:9 |
| ISSN | 0254-0584 |
| Abstract | The moire superstructures formed in the graphene on Pt (111) surface have been studied employing classical molecular dynamics (CMD) simulation. We have shown that the 20 moire superstructures, whose positions and periodicities are the same as the prediction of the geometric model proposed by Merino, can be obtained via the rotation of graphene. This observation demonstrates that molecular dynamics simulation is an effective method for searching for moire superstructure formed in the graphene on transition metal surface. The characteristics of moire superstructures, such as fluctuation of the graphene layer, C-C bond length and stress of carbon atoms, are investigated. For the superstructures with large periodicity, the graphene layer is fluctuant. In the region of the maximal height of the superstructure, there is a strong attraction between the graphene and Pt substrate, so that the carbon atoms are concave, and the C-C bonds are stretched by 0.0004 angstrom. In the region of the minimal height of the superstructure, the C-C bond lengths are the same as those in freestanding graphene. Additionally, a moire superstructure with an ultra-long periodicity (L = 60.1 angstrom) is observed, and its formation mechanism is discussed. |
| DOI | 10.1016/j.matchemphys.2020.123126 |
| Indexed By | SCI ; EI |
| Language | 英语 |
| WOS ID | WOS:000569785200011 |
| WOS Keyword | ELECTRONIC-PROPERTIES ; DIFFUSION ; MECHANISM ; METALS ; STRAIN ; AU ; CU |
| WOS Research Area | Materials Science |
| WOS Subject | Materials Science, Multidisciplinary |
| Classification | 二类 |
| Ranking | 1 |
| Contributor | Sun, Bin ; Ouyang, Wenze |
| Citation statistics | |
| Document Type | 期刊论文 |
| Identifier | http://dspace.imech.ac.cn/handle/311007/85226 |
| Collection | 微重力重点实验室 |
| Affiliation | 1.Zhongyuan Univ Technol, Sch Mat & Chem Engn, Zhengzhou 450007, Peoples R China; 2.Chinese Acad Sci, Inst Mech, Key Lab Micrograv, Natl Micrograv Lab, Beijing 100190, Peoples R China; 3.Zhongyuan Univ Technol, Coll Sci, Ctr Quantum Funct Mat & Design, Zhengzhou 450007, Henan, Peoples R China |
| Recommended Citation GB/T 7714 | Sun B,欧阳文泽,Gu JB,et al. Formation of Moire superstructure of epitaxial graphene on Pt(111): A molecular dynamic simulation investigation[J]. MATERIALS CHEMISTRY AND PHYSICS,2020,253:9.Rp_Au:Sun, Bin, Ouyang, Wenze |
| APA | Sun B,欧阳文泽,Gu JB,Wang CJ,Wang JJ,&Mi LW.(2020).Formation of Moire superstructure of epitaxial graphene on Pt(111): A molecular dynamic simulation investigation.MATERIALS CHEMISTRY AND PHYSICS,253,9. |
| MLA | Sun B,et al."Formation of Moire superstructure of epitaxial graphene on Pt(111): A molecular dynamic simulation investigation".MATERIALS CHEMISTRY AND PHYSICS 253(2020):9. |
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| Jp2020353.pdf（4931KB） | 期刊论文 | 出版稿 | 开放获取 | CC BY-NC-SA | View Download | |
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