{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,9,29]],"date-time":"2026-09-29T16:57:56Z","timestamp":1790701076001,"version":"4.1.0"},"reference-count":51,"publisher":"American Chemical Society (ACS)","issue":"38","license":[{"start":{"date-parts":[[2026,9,15]],"date-time":"2026-09-15T00:00:00Z","timestamp":1789430400000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by-nc-nd\/4.0\/"}],"funder":[{"DOI":"10.13039\/501100004480","name":"Natural Science Foundation of Shanxi Province","doi-asserted-by":"publisher","award":["202503021212234"],"award-info":[{"award-number":["202503021212234"]}],"id":[{"id":"10.13039\/501100004480","id-type":"DOI","asserted-by":"publisher"}]},{"name":"Science and Technology Innovation Project of Higher Education Institutions in Shanxi Province","award":["2023L264"],"award-info":[{"award-number":["2023L264"]}]},{"name":"Datong Applied Basic Research Project Fund","award":["2025079"],"award-info":[{"award-number":["2025079"]}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":[],"published-print":{"date-parts":[[2026,9,29]]},"abstract":"<jats:title>Abstract<\/jats:title>\n                  <jats:p>Endohedral metal nitride cluster fullerenes exhibit broad application prospects in fields such as electronics, catalysis, and biomedicines owing to their unique structures and physicochemical properties, while their macroscopic performance fundamentally depends on the microscopic bonding mechanism between the encapsulated clusters and the carbon cages. In this work, Sc3N@C74 is chosen as a representative model to systematically uncover the intrinsic interplay between the encapsulated Sc3N cluster and the C74 carbon cage, alongside the underlying structural and electronic characteristics governing this endohedral fullerene system. The thermodynamic stability, geometric structure, electron distribution, and chemical bonding characteristics were comprehensively analyzed using density functional theory calculations, and the results revealed that the most stable isomer\u2500Sc3N@D3h(14246)-C74\u2500satisfies the isolated-pentagon rule, exhibits pronounced electron transfer from the Sc3N cluster to the C74 cage, and extensive orbital hybridization. Furthermore, Mayer bond order analysis quantitatively confirmed a substantial covalent contribution to the Sc\u2013C interactions. This synergistic bonding motif\u2500characterized by strong covalent bonding at the cluster-cage interface and mixed (covalent\/ionic) interactions in the outer regions\u2500establishes a robust theoretical framework and rational design principle for predicting and engineering high-performance endohedral fullerene materials. Finally, the UV-vis-NIR simulation of the most stable isomer Sc3N@D3h(14246)-C74 predicted its characteristic peaks, thereby establishing an experimentally verifiable quantitative theoretical basis for subsequent synthesis and spectral characterization.<\/jats:p>","DOI":"10.1021\/acsomega.6c06001","type":"journal-article","created":{"date-parts":[[2026,9,15]],"date-time":"2026-09-15T17:01:45Z","timestamp":1789491705000},"page":"57491-57497","source":"Crossref","is-referenced-by-count":0,"title":["Theoretical Insights\ninto the Stability and Electronic\nProperties of Sc3N@C74"],"prefix":"10.1021","volume":"11","author":[{"ORCID":"https:\/\/orcid.org\/0009-0007-5934-2522","authenticated-orcid":true,"given":"Yong-Xin","family":"Gu","sequence":"first","affiliation":[{"name":"Shanxi Datong University , , ,","place":["Datong, China, 037009"]},{"name":"Shanxi Datong University , , ,","place":["Datong, China, 037009"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Jia-Yi","family":"Wan","sequence":"additional","affiliation":[{"name":"Shanxi Datong University , , ,","place":["Datong, China, 037009"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Bai-Qiu","family":"Gao","sequence":"additional","affiliation":[{"name":"Shanxi Datong University , , ,","place":["Datong, China, 037009"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"De-Huai","family":"Li","sequence":"additional","affiliation":[{"name":"Shanxi Datong University , , ,","place":["Datong, China, 037009"]},{"name":"Shanxi Datong University , , ,","place":["Datong, China, 037009"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-0853-6742","authenticated-orcid":true,"given":"Meng-Yang","family":"Li","sequence":"additional","affiliation":[{"name":"Xidian University , , ,","place":["Xi\u2019an, China, 710071"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Yong","family":"Guo","sequence":"additional","affiliation":[{"name":"Shanxi Datong University , , ,","place":["Datong, China, 037009"]},{"name":"Shanxi Datong University , , ,","place":["Datong, China, 037009"]}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"316","published-online":{"date-parts":[[2026,9,15]]},"reference":[{"issue":"2\u20133","key":"2026092911093073900_cit1","doi-asserted-by":"publisher","first-page":"167","DOI":"10.1016\/0009-2614(90)87109-5","article-title":"The infrared and ultraviolet-absorption\nspectra of laboratory-produced carbon dust-evidence for the presence\nof the C60 molecule","volume":"170","author":"Kratschmer","year":"1990","journal-title":"Chem. 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