{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,10,23]],"date-time":"2026-10-23T19:47:00Z","timestamp":1792784820579,"version":"4.5.0"},"reference-count":53,"publisher":"American Chemical Society (ACS)","issue":"39","license":[{"start":{"date-parts":[[2026,10,6]],"date-time":"2026-10-06T00:00:00Z","timestamp":1791244800000},"content-version":"vor","delay-in-days":14,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"DOI":"10.13039\/100014472","name":"Scientific Research Foundation of Hunan Provincial Education Department","doi-asserted-by":"publisher","award":["22B0154"],"award-info":[{"award-number":["22B0154"]}],"id":[{"id":"10.13039\/100014472","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100019081","name":"Science and Technology Program of Hunan Province","doi-asserted-by":"publisher","award":["2023RC1055"],"award-info":[{"award-number":["2023RC1055"]}],"id":[{"id":"10.13039\/501100019081","id-type":"DOI","asserted-by":"publisher"}]},{"name":"project of innovation team of the ministry of education","award":["IRT_17R90"],"award-info":[{"award-number":["IRT_17R90"]}]},{"name":"National Natural Science Foundation of China (NSFC)","award":["22373082"],"award-info":[{"award-number":["22373082"]}],"id":[{"id":"https:\/\/ror.org\/01h0zpd94","id-type":"ROR","asserted-by":"crossref"}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":[],"published-print":{"date-parts":[[2026,10,6]]},"abstract":"<jats:title>Abstract<\/jats:title>\n                  <jats:p>Ligand-protected gold nanoclusters (Au NCs) hold great promise for near-infrared photonics and bioimaging, but their low photoluminescence quantum yields (PLQYs) and unclear emission mechanisms have limited the rational design of highly luminescent NCs. Here, we report a comprehensive theoretical investigation of the representative Au8n+4(SR)4n+8 quantum-box series (n = 3, 4, 5, 6) using density functional theory (DFT) and time-dependent DFT (TD-DFT) calculations to elucidate the structure\u2013photophysics relationship. We reveal that high structural symmetry and small aspect ratios (AR) severely limit transition dipole moments and radiative decay rates in these face-centered-cubic (FCC)-type NCs, in contrast to highly emissive hexagonal close-packed (HCP) quantum-rod analogues. On the other hand, the quantum-box NCs exhibit unusually small singlet\u2013triplet energy gaps (\u0394EST) and strong spin\u2013orbit coupling, enabling ultrafast intersystem crossing (ISC) and reverse intersystem crossing (RISC), giving rise to simultaneous prompt fluorescence (PF), thermally activated delayed fluorescence (TADF), and phosphorescence. The small gaps arise from spatially decoupled electron\u2013hole distributions distinct from those in organic TADF materials. Moreover, low-frequency ligand (the -R group) torsional and librational motions dominate internal conversion via large reorganization energies, while one-dimensional cluster growth modulates staple-motif packing and induces nonmonotonic, ligand-dominated nonradiative relaxation. Collectively, weak radiative transitions due to symmetry constraints and efficient nonradiative decay via unconstrained ligand vibrations account for the universally low PLQY of quantum-box Au NCs. This work clarifies the fundamental roles of symmetry, anisotropy, and ligand dynamics in luminescence, offering critical design rules for developing high-efficiency near-infrared-emissive Au NCs.<\/jats:p>","DOI":"10.1021\/acsnano.6c13094","type":"journal-article","created":{"date-parts":[[2026,9,22]],"date-time":"2026-09-22T08:02:07Z","timestamp":1790064127000},"page":"26599-26611","source":"Crossref","is-referenced-by-count":0,"title":["Mechanism\nof Multiple Emission in Gold Quantum Boxes\nand Design Rules for Strong Near-Infrared Luminescence"],"prefix":"10.1021","volume":"20","author":[{"given":"Kang","family":"Li","sequence":"first","affiliation":[{"name":"Xiangtan University , , , ,","place":["Xiangtan, Hunan, China, 411105"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-1955-5511","authenticated-orcid":true,"given":"Yitong","family":"Wang","sequence":"additional","affiliation":[{"name":"Carnegie Mellon University , , , ,","place":["Pittsburgh, Pennsylvania, United States, 15213"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-6903-2874","authenticated-orcid":true,"given":"Pu","family":"Wang","sequence":"additional","affiliation":[{"name":"Xiangtan University , , , ,","place":["Xiangtan, Hunan, China, 411105"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-2525-8345","authenticated-orcid":true,"given":"Rongchao","family":"Jin","sequence":"additional","affiliation":[{"name":"Carnegie Mellon University , , , ,","place":["Pittsburgh, Pennsylvania, United States, 15213"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-0585-2045","authenticated-orcid":true,"given":"Yong","family":"Pei","sequence":"additional","affiliation":[{"name":"Xiangtan University , , , ,","place":["Xiangtan, Hunan, China, 411105"]},{"name":"Hunan Normal University , , , ,","place":["Changsha, Hunan, China, 410081"]}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"316","published-online":{"date-parts":[[2026,9,22]]},"reference":[{"key":"2026100610085351300_cit1","doi-asserted-by":"publisher","first-page":"5195","DOI":"10.1021\/acs.chemrev.4c00835","article-title":"Molecular Gold Nanoclusters for Advanced\nNIR-II Bioimaging and Therapy","volume":"125","author":"Baghdasaryan","year":"2025","journal-title":"Chem. 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Soc."},{"key":"2026100610085351300_cit5","doi-asserted-by":"publisher","first-page":"326","DOI":"10.1126\/science.adk6628","article-title":"Near-unity NIR Phosphorescent\nQuantum\nYield from a Room-temperature Solvated Metal Nanocluster","volume":"383","author":"Shi","year":"2024","journal-title":"Science"},{"key":"2026100610085351300_cit6","doi-asserted-by":"publisher","first-page":"18828","DOI":"10.1021\/acs.jpcc.4c04927","article-title":"Modulating the Ligand\nBulkiness on a Series of Au36(SR)24 Nanoclusters\nfor Photoluminescence Enhancement","volume":"128","author":"Eyyakkandy","year":"2024","journal-title":"J. Phys.\nChem. C"},{"key":"2026100610085351300_cit7","doi-asserted-by":"publisher","first-page":"8240","DOI":"10.1039\/D5SC00561B","article-title":"A Nearly Perfect\nIcosahedral Ir@Au12 Superatom with Superior Photoluminescence\nObtained by Ligand Engineering","volume":"16","author":"Mutoh","year":"2025","journal-title":"Chem. Sci."},{"key":"2026100610085351300_cit8","doi-asserted-by":"publisher","first-page":"4017","DOI":"10.1021\/jacs.4c12072","article-title":"Impact\nof Ligand Structure on Biological Activity and Photophysical Properties\nof NHC-Protected Au13 Nanoclusters","volume":"147","author":"Kulkarni","year":"2025","journal-title":"J. Am. Chem. Soc."},{"key":"2026100610085351300_cit9","doi-asserted-by":"publisher","first-page":"2009750","DOI":"10.1002\/adfm.202009750","article-title":"Aggregation-Enhanced Photoluminescence\nand Photoacoustics of Atomically Precise Gold Nanoclusters in Lipid\nNanodiscs (NANO2)","volume":"31","author":"Tahmasbi Rad","year":"2021","journal-title":"Adv. Funct. Mater."},{"key":"2026100610085351300_cit10","doi-asserted-by":"publisher","first-page":"16662","DOI":"10.1021\/ja306199p","article-title":"From Aggregation-Induced Emission\nof Au(I)\u2013Thiolate Complexes to Ultrabright Au(0)@Au(I)\u2013Thiolate\nCore\u2013Shell Nanoclusters","volume":"134","author":"Luo","year":"2012","journal-title":"J. Am. Chem.\nSoc."},{"key":"2026100610085351300_cit11","doi-asserted-by":"publisher","first-page":"145","DOI":"10.1080\/00268977000100171","article-title":"The Energy Gap Law\nfor Radiationless Transitions in\nLarge Molecules","volume":"18","author":"Englman","year":"1970","journal-title":"Mol. Phys."},{"key":"2026100610085351300_cit12","doi-asserted-by":"publisher","first-page":"19754","DOI":"10.1021\/jacs.9b09066","article-title":"Three-Stage Evolution from Nonscalable\nto Scalable Optical Properties of Thiolate-Protected Gold Nanoclusters","volume":"141","author":"Zhou","year":"2019","journal-title":"J. Am. Chem. 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Soc."},{"key":"2026100610085351300_cit25","doi-asserted-by":"publisher","first-page":"21534","DOI":"10.1021\/acsnano.4c06702","article-title":"Isomeric Effects of Au28(S-c-C6H11)20 Nanoclusters\non Photoluminescence: Roles\nof Electron-Vibration Coupling and Higher Triplet State","volume":"18","author":"Mazumder","year":"2024","journal-title":"ACS Nano"},{"key":"2026100610085351300_cit26","doi-asserted-by":"publisher","first-page":"26328","DOI":"10.1021\/jacs.3c09846","article-title":"Tailoring\nCarbon Tails of Ligands\non Au52(SR)32 Nanoclusters Enhances the Near-Infrared\nPhotoluminescence Quantum Yield from 3.8 to 18.3%","volume":"145","author":"Wang","year":"2023","journal-title":"J. Am. Chem. Soc."},{"key":"2026100610085351300_cit27","doi-asserted-by":"publisher","first-page":"074302","DOI":"10.1063\/5.0057079","article-title":"Deciphering the dual emission in the photoluminescence\nof Au14Cd(SR)12: A Theoretical Study Using TDDFT\nand TDDFT + TB","volume":"155","author":"Havenridge","year":"2021","journal-title":"J. Chem. Phys."},{"key":"2026100610085351300_cit28","doi-asserted-by":"publisher","first-page":"2897","DOI":"10.1038\/s41467-020-16686-8","article-title":"Structural Distortion and Electron Redistribution in\nDual-Emitting Gold Nanoclusters","volume":"11","author":"Li","year":"2020","journal-title":"Nat. Commun."},{"key":"2026100610085351300_cit29","doi-asserted-by":"publisher","first-page":"816","DOI":"10.1021\/acs.jpcc.2c07678","article-title":"Size- and Shape-Dependent Photoexcitation Electron\nTransfer in Metal Nanoclusters","volume":"127","author":"Fan","year":"2023","journal-title":"J. Phys. 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Lett."},{"key":"2026100610085351300_cit31","doi-asserted-by":"publisher","first-page":"4593","DOI":"10.1021\/jacsau.5c00898","article-title":"Structural Flexibility-Driven Dual\nEmission Switching in Ultrathin Gold Nanorod Clusters","volume":"5","author":"Luo","year":"2025","journal-title":"JACS Au"},{"key":"2026100610085351300_cit32","doi-asserted-by":"publisher","first-page":"7419","DOI":"10.1039\/D4NR00677A","article-title":"Bright Near-Infrared\nEmission from the Au39(SR)29 Nanocluster","volume":"16","author":"Liu","year":"2024","journal-title":"Nanoscale"},{"key":"2026100610085351300_cit33","doi-asserted-by":"publisher","first-page":"4023","DOI":"10.1021\/acs.jpclett.7b01597","article-title":"Evolution\nof Excited-State Dynamics\nin Periodic Au28, Au36, Au44, and\nAu52 Nanoclusters","volume":"8","author":"Zhou","year":"2017","journal-title":"J. Phys. Chem.\nLett."},{"key":"2026100610085351300_cit34","doi-asserted-by":"publisher","first-page":"11924","DOI":"10.1021\/acs.jpclett.5c02436","article-title":"Understanding Excited\nStates in Magic Series Au8n+4(SR)4n+8 Nanoclusters:\nRole of Size, Ligands, and Theory Level","volume":"16","author":"Acharya","year":"2025","journal-title":"J.\nPhys. Chem. Lett."},{"key":"2026100610085351300_cit35","doi-asserted-by":"publisher","first-page":"18020","DOI":"10.1038\/natrevmats.2018.20","article-title":"All-Organic Thermally\nActivated Delayed Fluorescence Materials for Organic Light-Emitting\nDiodes","volume":"3","author":"Liu","year":"2018","journal-title":"Nat. Rev. Mater."},{"key":"2026100610085351300_cit36","doi-asserted-by":"publisher","first-page":"13736","DOI":"10.1021\/acs.chemrev.3c00755","article-title":"The Golden Age of Thermally Activated Delayed Fluorescence Materials:\nDesign and Exploitation","volume":"124","author":"Dos Santos","year":"2024","journal-title":"Chem. Rev."},{"key":"2026100610085351300_cit37","doi-asserted-by":"publisher","first-page":"392","DOI":"10.1038\/s41467-024-55620-0","article-title":"The Degradation\nMechanism of Multi-Resonance\nThermally Activated Delayed Fluorescence Materials","volume":"16","author":"Jhun","year":"2025","journal-title":"Nat. Commun."},{"key":"2026100610085351300_cit38","doi-asserted-by":"publisher","first-page":"53","DOI":"10.1038\/s42004-022-00668-6","article-title":"Comprehensive Understanding\nof Multiple Resonance Thermally Activated\nDelayed Fluorescence through Quantum Chemistry Calculations","volume":"5","author":"Shizu","year":"2022","journal-title":"Commun. Chem."},{"key":"2026100610085351300_cit39","doi-asserted-by":"publisher","first-page":"2412761","DOI":"10.1002\/adma.202412761","article-title":"The Combination\nof a Donor\u2013Acceptor\nTADF and a MR-TADF Emitting Core Results in Outstanding Electroluminescence\nPerformance","volume":"36","author":"Chen","year":"2024","journal-title":"Adv. Mater."},{"key":"2026100610085351300_cit40","doi-asserted-by":"publisher","first-page":"9216","DOI":"10.1021\/acs.jpclett.4c02246","article-title":"Impact of the Peripheral Ligand Layer\non the Excited-State Deactivation Mechanism of Au38S2(S-Adm)20 and Au30(S-Adm)18 (S-Adm = Adamantanethiolate) Clusters","volume":"15","author":"Li","year":"2024","journal-title":"J.\nPhys. Chem. Lett"},{"key":"2026100610085351300_cit41","doi-asserted-by":"publisher","first-page":"11259","DOI":"10.1021\/acs.jpclett.5c02926","article-title":"Nonradiative\nDynamics of [Au25(SCH3)18]\u2212 Nanoclusters: Many-Body versus\nSingle-Particle Excited State Dynamics","volume":"16","author":"Xie","year":"2025","journal-title":"J. Phys.\nChem. Lett."},{"key":"2026100610085351300_cit42","doi-asserted-by":"publisher","first-page":"12191","DOI":"10.1021\/jp4033063","article-title":"Vibrational\nNormal Modes of Small\nThiolate-Protected Gold Clusters","volume":"117","author":"Tlahuice-Flores","year":"2013","journal-title":"J. Phys. Chem.\nC"},{"key":"2026100610085351300_cit43","doi-asserted-by":"publisher","first-page":"13848","DOI":"10.1039\/D1CP04708F","article-title":"Molecule-like and Lattice\nVibrations in Metal Clusters","volume":"24","author":"Ramankutty","year":"2022","journal-title":"Phys. Chem. 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R.; Scalmani, G.; Barone, V.; Petersson, G. A.; Nakatsuji, H.; et al., Gaussian 16 Rev. C.01; Gaussian: Wallingford, CT, 2016."},{"key":"2026100610085351300_cit51","doi-asserted-by":"publisher","first-page":"626","DOI":"10.1002\/jcc.27027","article-title":"FCclasses3: Vibrationally-Resolved\nSpectra Simulated\nat the Edge of the Harmonic Approximation","volume":"44","author":"Cerezo","year":"2023","journal-title":"J.\nComput. 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