Complex Janus MoSSe Nanoscrolls Spontaneously Formed from Flat Nanoflakes: A Theoretical Exploration
Janus transition metal dichalcogenide (TMD) monolayers with out‐of‐plane atomic asymmetry have been experimentally observed to scroll into unique 1D nanoscrolls with diverse complex structures, while the underlying mechanism has not been unveiled. In this work, the entire scrolling process of triang...
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| Format: | Article |
| Language: | English |
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Wiley-VCH
2025-07-01
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| Series: | Small Structures |
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| Online Access: | https://doi.org/10.1002/sstr.202400587 |
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| author | Ruhao Yang Han Ye Qi Wang Yumin Liu Wenjun Liu Zhenping Wu |
| author_facet | Ruhao Yang Han Ye Qi Wang Yumin Liu Wenjun Liu Zhenping Wu |
| author_sort | Ruhao Yang |
| collection | DOAJ |
| description | Janus transition metal dichalcogenide (TMD) monolayers with out‐of‐plane atomic asymmetry have been experimentally observed to scroll into unique 1D nanoscrolls with diverse complex structures, while the underlying mechanism has not been unveiled. In this work, the entire scrolling process of triangular and hexagonal MoSSe nanoflakes is successfully simulated based on molecular dynamics, demonstrating the formation of five distinct nanoscroll structures. From flat configuration, the nanoflakes are released along typical directions (including edge‐to‐vertex, vertex‐to‐vertex, and vertex‐to‐edge) accounting for the time‐dependent break of van der Waals (vdW) interaction between substrate and nanoflakes. Key structural parameters such as inner radii are found to be closely related to the nanoflake shapes, sizes, and release directions. Additionally, the regions with various layer numbers in nanoscrolls are projected on the flat nanoflakes to demonstrate the local contribution to the vdW stacked multilayer structures. For each nanoflake shape and release direction, the quantitative relations between the area of specific layer number and both inner radius and interlayer distance are obtained. The results provide a fundamental understanding of complex nanoscrolls spontaneously formed from Janus TMD nanoflakes. |
| format | Article |
| id | doaj-art-3da62f09eabd4faf934e27477a8ba2ed |
| institution | DOAJ |
| issn | 2688-4062 |
| language | English |
| publishDate | 2025-07-01 |
| publisher | Wiley-VCH |
| record_format | Article |
| series | Small Structures |
| spelling | doaj-art-3da62f09eabd4faf934e27477a8ba2ed2025-08-20T02:43:02ZengWiley-VCHSmall Structures2688-40622025-07-0167n/an/a10.1002/sstr.202400587Complex Janus MoSSe Nanoscrolls Spontaneously Formed from Flat Nanoflakes: A Theoretical ExplorationRuhao Yang0Han Ye1Qi Wang2Yumin Liu3Wenjun Liu4Zhenping Wu5State Key Laboratory of Information Photonics and Optical Communications Beijing University of Posts and Telecommunications Beijing 100876 ChinaState Key Laboratory of Information Photonics and Optical Communications Beijing University of Posts and Telecommunications Beijing 100876 ChinaState Key Laboratory of Information Photonics and Optical Communications Beijing University of Posts and Telecommunications Beijing 100876 ChinaState Key Laboratory of Information Photonics and Optical Communications Beijing University of Posts and Telecommunications Beijing 100876 ChinaState Key Laboratory of Information Photonics and Optical Communications Beijing University of Posts and Telecommunications Beijing 100876 ChinaState Key Laboratory of Information Photonics and Optical Communications Beijing University of Posts and Telecommunications Beijing 100876 ChinaJanus transition metal dichalcogenide (TMD) monolayers with out‐of‐plane atomic asymmetry have been experimentally observed to scroll into unique 1D nanoscrolls with diverse complex structures, while the underlying mechanism has not been unveiled. In this work, the entire scrolling process of triangular and hexagonal MoSSe nanoflakes is successfully simulated based on molecular dynamics, demonstrating the formation of five distinct nanoscroll structures. From flat configuration, the nanoflakes are released along typical directions (including edge‐to‐vertex, vertex‐to‐vertex, and vertex‐to‐edge) accounting for the time‐dependent break of van der Waals (vdW) interaction between substrate and nanoflakes. Key structural parameters such as inner radii are found to be closely related to the nanoflake shapes, sizes, and release directions. Additionally, the regions with various layer numbers in nanoscrolls are projected on the flat nanoflakes to demonstrate the local contribution to the vdW stacked multilayer structures. For each nanoflake shape and release direction, the quantitative relations between the area of specific layer number and both inner radius and interlayer distance are obtained. The results provide a fundamental understanding of complex nanoscrolls spontaneously formed from Janus TMD nanoflakes.https://doi.org/10.1002/sstr.202400587Janus transition metal dichalcogenidesmolecular dynamicsnanoflakesnanoscrollsspontaneous scrolling |
| spellingShingle | Ruhao Yang Han Ye Qi Wang Yumin Liu Wenjun Liu Zhenping Wu Complex Janus MoSSe Nanoscrolls Spontaneously Formed from Flat Nanoflakes: A Theoretical Exploration Small Structures Janus transition metal dichalcogenides molecular dynamics nanoflakes nanoscrolls spontaneous scrolling |
| title | Complex Janus MoSSe Nanoscrolls Spontaneously Formed from Flat Nanoflakes: A Theoretical Exploration |
| title_full | Complex Janus MoSSe Nanoscrolls Spontaneously Formed from Flat Nanoflakes: A Theoretical Exploration |
| title_fullStr | Complex Janus MoSSe Nanoscrolls Spontaneously Formed from Flat Nanoflakes: A Theoretical Exploration |
| title_full_unstemmed | Complex Janus MoSSe Nanoscrolls Spontaneously Formed from Flat Nanoflakes: A Theoretical Exploration |
| title_short | Complex Janus MoSSe Nanoscrolls Spontaneously Formed from Flat Nanoflakes: A Theoretical Exploration |
| title_sort | complex janus mosse nanoscrolls spontaneously formed from flat nanoflakes a theoretical exploration |
| topic | Janus transition metal dichalcogenides molecular dynamics nanoflakes nanoscrolls spontaneous scrolling |
| url | https://doi.org/10.1002/sstr.202400587 |
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