Deciphering Surface-Localized Structure of Nanodiamonds
Nanomaterials, heralded as the “new materials of the 21st century” for their remarkable physical and chemical properties and broad application potential, have attracted substantial attention in recent years. Among these materials, which challenge traditional physical boundaries, nanodiamonds (NDs) a...
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| Format: | Article |
| Language: | English |
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MDPI AG
2024-12-01
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| Series: | Nanomaterials |
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| Online Access: | https://www.mdpi.com/2079-4991/14/24/2024 |
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| author | Li Ma Zhijie He Keyuan Chen Hanqing Li Yongzhi Wu Jueyi Ye Hongying Hou Ju Rong Xiaohua Yu |
| author_facet | Li Ma Zhijie He Keyuan Chen Hanqing Li Yongzhi Wu Jueyi Ye Hongying Hou Ju Rong Xiaohua Yu |
| author_sort | Li Ma |
| collection | DOAJ |
| description | Nanomaterials, heralded as the “new materials of the 21st century” for their remarkable physical and chemical properties and broad application potential, have attracted substantial attention in recent years. Among these materials, which challenge traditional physical boundaries, nanodiamonds (NDs) are widely applied across diverse industries due to their exceptional surface multifunctionality and chemical stability. Nevertheless, atomic-level manipulation of NDs presents considerable challenges, which require detailed structural analysis to thoroughly elucidate their properties. This study utilizes density functional theory (DFT), lattice dynamics, and molecular dynamics (MD) simulations to analyze the structural and property characteristics of NDs. Fine structural analysis reveals that, despite variations in particle size, surface layer thickness remains relatively constant at approximately 3 Å. DFT methods enable computation of the surface layer to capture subtle electronic characteristics, while the internal core is analyzed via MD. Further investigation into amorphous structure control indicates that ND surface amorphous structures with a packing coefficient above 0.38 are thermodynamically stable. This study offers a novel approach to nanomaterial control in practical applications by elucidating the core–shell interactions and surface structures of NDs. |
| format | Article |
| id | doaj-art-7f7928b95df446e38bd3fb70e069ca9b |
| institution | DOAJ |
| issn | 2079-4991 |
| language | English |
| publishDate | 2024-12-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Nanomaterials |
| spelling | doaj-art-7f7928b95df446e38bd3fb70e069ca9b2025-08-20T02:39:41ZengMDPI AGNanomaterials2079-49912024-12-011424202410.3390/nano14242024Deciphering Surface-Localized Structure of NanodiamondsLi Ma0Zhijie He1Keyuan Chen2Hanqing Li3Yongzhi Wu4Jueyi Ye5Hongying Hou6Ju Rong7Xiaohua Yu8Faculty of Materials Science and Engineering, Kunming University of Science and Technology, Kunming 650093, ChinaFaculty of Materials Science and Engineering, Kunming University of Science and Technology, Kunming 650093, ChinaFaculty of Materials Science and Engineering, Kunming University of Science and Technology, Kunming 650093, ChinaFaculty of Materials Science and Engineering, Kunming University of Science and Technology, Kunming 650093, ChinaFaculty of Materials Science and Engineering, Kunming University of Science and Technology, Kunming 650093, ChinaFaculty of Materials Science and Engineering, Kunming University of Science and Technology, Kunming 650093, ChinaFaculty of Materials Science and Engineering, Kunming University of Science and Technology, Kunming 650093, ChinaFaculty of Materials Science and Engineering, Kunming University of Science and Technology, Kunming 650093, ChinaFaculty of Materials Science and Engineering, Kunming University of Science and Technology, Kunming 650093, ChinaNanomaterials, heralded as the “new materials of the 21st century” for their remarkable physical and chemical properties and broad application potential, have attracted substantial attention in recent years. Among these materials, which challenge traditional physical boundaries, nanodiamonds (NDs) are widely applied across diverse industries due to their exceptional surface multifunctionality and chemical stability. Nevertheless, atomic-level manipulation of NDs presents considerable challenges, which require detailed structural analysis to thoroughly elucidate their properties. This study utilizes density functional theory (DFT), lattice dynamics, and molecular dynamics (MD) simulations to analyze the structural and property characteristics of NDs. Fine structural analysis reveals that, despite variations in particle size, surface layer thickness remains relatively constant at approximately 3 Å. DFT methods enable computation of the surface layer to capture subtle electronic characteristics, while the internal core is analyzed via MD. Further investigation into amorphous structure control indicates that ND surface amorphous structures with a packing coefficient above 0.38 are thermodynamically stable. This study offers a novel approach to nanomaterial control in practical applications by elucidating the core–shell interactions and surface structures of NDs.https://www.mdpi.com/2079-4991/14/24/2024nanodiamondssize effectsurface structurecore–shell structuredensity functional theorymolecular dynamics simulation |
| spellingShingle | Li Ma Zhijie He Keyuan Chen Hanqing Li Yongzhi Wu Jueyi Ye Hongying Hou Ju Rong Xiaohua Yu Deciphering Surface-Localized Structure of Nanodiamonds Nanomaterials nanodiamonds size effect surface structure core–shell structure density functional theory molecular dynamics simulation |
| title | Deciphering Surface-Localized Structure of Nanodiamonds |
| title_full | Deciphering Surface-Localized Structure of Nanodiamonds |
| title_fullStr | Deciphering Surface-Localized Structure of Nanodiamonds |
| title_full_unstemmed | Deciphering Surface-Localized Structure of Nanodiamonds |
| title_short | Deciphering Surface-Localized Structure of Nanodiamonds |
| title_sort | deciphering surface localized structure of nanodiamonds |
| topic | nanodiamonds size effect surface structure core–shell structure density functional theory molecular dynamics simulation |
| url | https://www.mdpi.com/2079-4991/14/24/2024 |
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