{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,10,27]],"date-time":"2026-10-27T16:32:45Z","timestamp":1793118765786,"version":"4.5.0"},"reference-count":68,"publisher":"MDPI AG","issue":"24","license":[{"start":{"date-parts":[[2024,12,16]],"date-time":"2024-12-16T00:00:00Z","timestamp":1734307200000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"name":"Ten Thousand Talents Project Planned in Yunnan Province","award":["YNWR-QNBJ-2019-005"],"award-info":[{"award-number":["YNWR-QNBJ-2019-005"]}]},{"name":"Ten Thousand Talents Project Planned in Yunnan Province","award":["52362042"],"award-info":[{"award-number":["52362042"]}]},{"name":"Ten Thousand Talents Project Planned in Yunnan Province","award":["202401AT070387"],"award-info":[{"award-number":["202401AT070387"]}]},{"name":"National Natural Science Foundation of China","award":["YNWR-QNBJ-2019-005"],"award-info":[{"award-number":["YNWR-QNBJ-2019-005"]}]},{"name":"National Natural Science Foundation of China","award":["52362042"],"award-info":[{"award-number":["52362042"]}]},{"name":"National Natural Science Foundation of China","award":["202401AT070387"],"award-info":[{"award-number":["202401AT070387"]}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["Nanomaterials"],"abstract":"<jats:p>Nanomaterials, heralded as the \u201cnew materials of the 21st century\u201d 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 \u00c5. 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\u2013shell interactions and surface structures of NDs.<\/jats:p>","DOI":"10.3390\/nano14242024","type":"journal-article","created":{"date-parts":[[2024,12,16]],"date-time":"2024-12-16T12:09:28Z","timestamp":1734350968000},"page":"2024","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":2,"title":["Deciphering Surface-Localized Structure of Nanodiamonds"],"prefix":"10.3390","volume":"14","author":[{"given":"Li","family":"Ma","sequence":"first","affiliation":[{"name":"Faculty of Materials Science and Engineering, Kunming University of Science and Technology, Kunming 650093, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Zhijie","family":"He","sequence":"additional","affiliation":[{"name":"Faculty of Materials Science and Engineering, Kunming University of Science and Technology, Kunming 650093, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Keyuan","family":"Chen","sequence":"additional","affiliation":[{"name":"Faculty of Materials Science and Engineering, Kunming University of Science and Technology, Kunming 650093, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Hanqing","family":"Li","sequence":"additional","affiliation":[{"name":"Faculty of Materials Science and Engineering, Kunming University of Science and Technology, Kunming 650093, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Yongzhi","family":"Wu","sequence":"additional","affiliation":[{"name":"Faculty of Materials Science and Engineering, Kunming University of Science and Technology, Kunming 650093, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Jueyi","family":"Ye","sequence":"additional","affiliation":[{"name":"Faculty of Materials Science and Engineering, Kunming University of Science and Technology, Kunming 650093, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Hongying","family":"Hou","sequence":"additional","affiliation":[{"name":"Faculty of Materials Science and Engineering, Kunming University of Science and Technology, Kunming 650093, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Ju","family":"Rong","sequence":"additional","affiliation":[{"name":"Faculty of Materials Science and Engineering, Kunming University of Science and Technology, Kunming 650093, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-9088-3235","authenticated-orcid":false,"given":"Xiaohua","family":"Yu","sequence":"additional","affiliation":[{"name":"Faculty of Materials Science and Engineering, Kunming University of Science and Technology, Kunming 650093, China"},{"name":"Yunnan Key Laboratory of Integrated Computational Materials Engineering for Advanced Light Metals, Kunming 650093, China"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"1968","published-online":{"date-parts":[[2024,12,16]]},"reference":[{"key":"ref_1","doi-asserted-by":"crossref","first-page":"135","DOI":"10.1001\/jama.2014.16315","article-title":"Nanotechnology","volume":"313","author":"Langer","year":"2015","journal-title":"JAMA"},{"key":"ref_2","doi-asserted-by":"crossref","first-page":"517","DOI":"10.1038\/s41565-019-0461-7","article-title":"Opportunities and challenges for nanotechnology in the agri-tech revolution","volume":"14","author":"Lowry","year":"2019","journal-title":"Nat. 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