{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,8,18]],"date-time":"2026-08-18T18:28:36Z","timestamp":1787077716380,"version":"build-2736575974"},"reference-count":71,"publisher":"American Chemical Society (ACS)","issue":"32","license":[{"start":{"date-parts":[[2026,8,6]],"date-time":"2026-08-06T00:00:00Z","timestamp":1785974400000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by-nc-nd\/4.0\/"}],"funder":[{"DOI":"10.13039\/501100003392","name":"Natural Science Foundation of Fujian Province","doi-asserted-by":"publisher","award":["2023J01141"],"award-info":[{"award-number":["2023J01141"]}],"id":[{"id":"10.13039\/501100003392","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100003392","name":"Natural Science Foundation of Fujian Province","doi-asserted-by":"publisher","award":["2025J01181"],"award-info":[{"award-number":["2025J01181"]}],"id":[{"id":"10.13039\/501100003392","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/100016808","name":"Natural Science Foundation of Xiamen Municipality","doi-asserted-by":"publisher","award":["3502Z202373051"],"award-info":[{"award-number":["3502Z202373051"]}],"id":[{"id":"10.13039\/100016808","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":[],"published-print":{"date-parts":[[2026,8,18]]},"abstract":"<jats:title>Abstract<\/jats:title>\n                  <jats:p>Heteroatom doping is an effective strategy to tune the structural stability and physicochemical properties of clusters. To address the out-of-plane distortion of transition metal atoms induced by the relatively large cavities of pure boron ligands, we performed a systematic theoretical study on the structural evolution and stabilization mechanisms of the FeCxB(8\u2013x)\u2013 (x = 1\u20134) cluster series. By combining global minimum searches via ABCluster with density functional theory (DFT) calculations at the M06-2X\/def2-TZVP level, we identified the global minimum structures and systematically investigated their structural features, bonding nature, and magnetic responses as a function of carbon doping. The results indicate that the introduction of carbon atoms effectively shrinks the ligand ring size and enhances the system\u2019s geometric rigidity, eventually converging to a highly symmetric (C4V) bowl-shaped half-sandwich geometry for FeC4B4\u2013. Quantitative wave function analyses were performed using energy decomposition analysis (EDA-NOCV) and adaptive natural density partitioning (AdNDP). These analyses reveal that the high stability of FeC4B4\u2013 arises from cooperative stabilization, involving carbon-doping-induced geometric optimization of the Fe\u2013ring framework, substantial electrostatic attraction, and significant orbital interactions associated with bidirectional donation\/back-donation between the Fe 3d orbitals and the alternating B\u2013C hybrid ring. Both the \u03c0 and \u03b4 electron systems satisfy the 4n+2 Hu\u0308ckel rule, endowing the cluster with distinct \u03c0+\u03b4 dual aromaticity. Furthermore, magnetic response analyses (NICS, ICSS, and GIMIC) consistently demonstrate that the pronounced diatropic current within the cluster does not originate from a single orbital but is synergistically driven by a globally delocalized electronic system involving the metal center. This work elucidates the microscopic mechanisms underlying the stabilization of 3D heteroatomic coordination frameworks via carbon doping, providing a robust theoretical basis for the rational design of novel nanomaterials with tunable electron delocalization and tailored magnetic responses.<\/jats:p>","DOI":"10.1021\/acsomega.6c06161","type":"journal-article","created":{"date-parts":[[2026,8,6]],"date-time":"2026-08-06T17:01:28Z","timestamp":1786035688000},"page":"48642-48651","source":"Crossref","is-referenced-by-count":0,"title":["Carbon-Doping Modulation\nof Dual Aromaticity and Magnetic\nResponses in Fe\u2013Boron Heterocluster Anions"],"prefix":"10.1021","volume":"11","author":[{"given":"Jun","family":"Ren","sequence":"first","affiliation":[{"name":"Huaqiao University , , ,","place":["Quanzhou, China, 362021"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-3744-3254","authenticated-orcid":true,"given":"Hui-Fang","family":"Li","sequence":"additional","affiliation":[{"name":"Huaqiao University , , ,","place":["Quanzhou, China, 362021"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Jia-Ming","family":"Zhang","sequence":"additional","affiliation":[{"name":"Huaqiao University , , ,","place":["Xiamen, China, 361021"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Xing-Fu","family":"Chen","sequence":"additional","affiliation":[{"name":"Huaqiao University , , ,","place":["Xiamen, China, 361021"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-0388-510X","authenticated-orcid":true,"given":"Huai-Qian","family":"Wang","sequence":"additional","affiliation":[{"name":"Huaqiao University , , ,","place":["Quanzhou, China, 362021"]},{"name":"Huaqiao University , , ,","place":["Xiamen, China, 361021"]}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"316","published-online":{"date-parts":[[2026,8,6]]},"reference":[{"key":"2026081811090096600_cit1","doi-asserted-by":"publisher","first-page":"727","DOI":"10.1038\/nchem.1999","article-title":"Observation of an all-boron fullerene","volume":"6","author":"Zhai","year":"2014","journal-title":"Nat. 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