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Particularly, qHPC60 exhibits a promising medium band gap of approximately 1.6 eV, making it an attractive candidate for semiconductor devices. In this study, we conducted comprehensive molecular dynamics simulations to investigate the mechanical stability of 2D fullerene when placed on a graphene substrate and encapsulated within it. Graphene, renowned for its exceptional tensile strength, was chosen as the substrate and encapsulation material. We compared the mechanical behaviors of qHPC60 and qTPC60, examined the influence of cracks on their mechanical properties, and analyzed the internal stress experienced during and after fracture. Our findings reveal that the mechanical reliability of 2D fullerene can be significantly improved by encapsulating it with graphene, particularly strengthening the cracked regions. The estimated elastic modulus increased from 191.6 (qHPC60) and 134.7 GPa (qTPC60) to 531.4 and 504.1 GPa, respectively. Moreover, we observed that defects on the C60 layer had a negligible impact on the deterioration of the mechanical properties. This research provides valuable insights into enhancing the mechanical properties of 2D fullerene through graphene substrates or encapsulation, thereby holding promising implications for future applications.<\/jats:p>","DOI":"10.3390\/nano13131936","type":"journal-article","created":{"date-parts":[[2023,6,26]],"date-time":"2023-06-26T02:23:09Z","timestamp":1687746189000},"page":"1936","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":9,"title":["Enhancing the Mechanical Stability of 2D Fullerene with a Graphene Substrate and Encapsulation"],"prefix":"10.3390","volume":"13","author":[{"given":"Taotao","family":"Yu","sequence":"first","affiliation":[{"name":"School of Science, Harbin Institute of Technology (Shenzhen), Shenzhen 518055, China"},{"name":"Shenzhen Key Laboratory of Advanced Functional Carbon Materials Research and Comprehensive Application, Harbin Institute of Technology (Shenzhen), Shenzhen 518055, China"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Jianyu","family":"Li","sequence":"additional","affiliation":[{"name":"School of Science, Harbin Institute of Technology (Shenzhen), Shenzhen 518055, China"},{"name":"Shenzhen Key Laboratory of Advanced Functional Carbon Materials Research and Comprehensive Application, Harbin Institute of Technology (Shenzhen), Shenzhen 518055, China"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Mingjun","family":"Han","sequence":"additional","affiliation":[{"name":"School of Science, Harbin Institute of Technology (Shenzhen), Shenzhen 518055, China"},{"name":"Shenzhen Key Laboratory of Advanced Functional Carbon Materials Research and Comprehensive Application, Harbin Institute of Technology (Shenzhen), Shenzhen 518055, China"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Yinghe","family":"Zhang","sequence":"additional","affiliation":[{"name":"School of Science, Harbin Institute of Technology (Shenzhen), Shenzhen 518055, China"},{"name":"Shenzhen Key Laboratory of Advanced Functional Carbon Materials Research and Comprehensive Application, Harbin Institute of Technology (Shenzhen), Shenzhen 518055, China"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-3244-383X","authenticated-orcid":false,"given":"Haipeng","family":"Li","sequence":"additional","affiliation":[{"name":"School of Materials Science and Physics, China University of Mining and Technology, Xuzhou 221116, China"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-8281-8636","authenticated-orcid":false,"given":"Qing","family":"Peng","sequence":"additional","affiliation":[{"name":"School of Science, Harbin Institute of Technology (Shenzhen), Shenzhen 518055, China"},{"name":"State Key Laboratory of Nonlinear Mechanics, Institute of Mechanics, Chinese Academy of Sciences, Beijing 100190, China"},{"name":"School of Engineering Sciences, University of Chinese Academy of Sciences, Beijing 100049, China"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-8378-815X","authenticated-orcid":false,"given":"Ho-Kin","family":"Tang","sequence":"additional","affiliation":[{"name":"School of Science, Harbin Institute of Technology (Shenzhen), Shenzhen 518055, China"},{"name":"Shenzhen Key Laboratory of Advanced Functional Carbon Materials Research and Comprehensive Application, Harbin Institute of Technology (Shenzhen), Shenzhen 518055, China"}],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"1968","published-online":{"date-parts":[[2023,6,25]]},"reference":[{"key":"ref_1","doi-asserted-by":"crossref","first-page":"666","DOI":"10.1126\/science.1102896","article-title":"Electric Field Effect in Atomically Thin Carbon Films","volume":"306","author":"Novoselov","year":"2004","journal-title":"Science"},{"key":"ref_2","doi-asserted-by":"crossref","first-page":"115","DOI":"10.1016\/j.pecs.2018.03.001","article-title":"Recent Advances in the Synthesis and Modification of Carbon-Based 2D Materials for Application in Energy Conversion and Storage","volume":"67","author":"Kumar","year":"2018","journal-title":"Prog. 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