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The global minimum is identified as a highly symmetric D3h structure featuring an unusual linear B3 core embedded in a Mg-rich framework. Bonding analyses show that the cluster contains three peripheral Mg\u2013Mg two-center two-electron (2c\u20132e) \u03c3 bonds, two B\u2013B 2c\u20132e \u03c3 bonds, and two orthogonal three-center two-electron (3c\u20132e) \u03c0 bonds associated with the linear boron chain. In addition, the framework exhibits further four-center two-electron (4c\u20132e) and eight-center two-electron (8c\u20132e) \u03c3 delocalization, indicating that both local bonding and global skeletal delocalization contribute to its stability. Natural population analysis reveals substantial charge transfer from Mg atoms to the boron skeleton, suggesting a mixed ionic\u2013covalent bonding picture. The calculated highest occupied molecular orbital (HOMO)\u2013lowest unoccupied molecular orbital (LUMO) gap of 2.30 eV supports the good electronic stability of the closed-shell anion. Electron localization function (ELF), nucleus-independent chemical shift (NICS), and iso-chemical shielding surface (ICSS) analyses further support appreciable \u03c3 delocalization associated with the BMg3-containing framework. The present results provide a clear bonding picture for B3Mg6\u2013 and offer additional insight into the stabilization of atomically thin boron-chain motifs in alloy cluster environments.<\/jats:p>","DOI":"10.1021\/acsomega.6c06109","type":"journal-article","created":{"date-parts":[[2026,9,14]],"date-time":"2026-09-14T17:02:00Z","timestamp":1789405320000},"page":"57677-57683","source":"Crossref","is-referenced-by-count":0,"title":["Mixed Localized\nand Delocalized Bonding in a Linear-B3-Centered\nB3Mg6\u2013 Cluster"],"prefix":"10.1021","volume":"11","author":[{"ORCID":"https:\/\/orcid.org\/0009-0000-3816-5263","authenticated-orcid":true,"given":"Shu-Juan","family":"Gao","sequence":"first","affiliation":[{"name":"Lyuliang University , , , ,","place":["Lishi, Shanxi, China, 033001"]},{"name":"Lyuliang University , , , ,","place":["Lishi, Shanxi, China, 033001"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Chong","family":"Hu","sequence":"additional","affiliation":[{"name":"Shanxi University , , ,","place":["Taiyuan, China, 030006"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Feng","family":"Li","sequence":"additional","affiliation":[{"name":"Lyuliang University , , , ,","place":["Lishi, Shanxi, China, 033001"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Er-Jie","family":"Shen","sequence":"additional","affiliation":[{"name":"Lyuliang University , , , ,","place":["Lishi, Shanxi, China, 033001"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Wen-Kai","family":"Shi","sequence":"additional","affiliation":[{"name":"Lyuliang University , , , ,","place":["Lishi, Shanxi, China, 033001"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Jia-Xin","family":"Wang","sequence":"additional","affiliation":[{"name":"Lyuliang University , , , ,","place":["Lishi, Shanxi, China, 033001"]}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"316","published-online":{"date-parts":[[2026,9,14]]},"reference":[{"key":"2026092911094449800_cit1","doi-asserted-by":"publisher","first-page":"226","DOI":"10.1063\/1.457510","article-title":"Dynamics of boron cluster ion reactions\nwith deuterium: adduct formation and decay","volume":"91","author":"Ruatta","year":"1989","journal-title":"J. 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