{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,10,17]],"date-time":"2026-10-17T10:42:33Z","timestamp":1792233753847,"version":"4.4.0"},"reference-count":71,"publisher":"Elsevier BV","license":[{"start":{"date-parts":[[2027,2,1]],"date-time":"2027-02-01T00:00:00Z","timestamp":1801440000000},"content-version":"tdm","delay-in-days":0,"URL":"https:\/\/www.elsevier.com\/tdm\/userlicense\/1.0\/"},{"start":{"date-parts":[[2027,2,1]],"date-time":"2027-02-01T00:00:00Z","timestamp":1801440000000},"content-version":"tdm","delay-in-days":0,"URL":"https:\/\/www.elsevier.com\/legal\/tdmrep-license"},{"start":{"date-parts":[[2027,2,1]],"date-time":"2027-02-01T00:00:00Z","timestamp":1801440000000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-017"},{"start":{"date-parts":[[2027,2,1]],"date-time":"2027-02-01T00:00:00Z","timestamp":1801440000000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-037"},{"start":{"date-parts":[[2027,2,1]],"date-time":"2027-02-01T00:00:00Z","timestamp":1801440000000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-012"},{"start":{"date-parts":[[2027,2,1]],"date-time":"2027-02-01T00:00:00Z","timestamp":1801440000000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-029"},{"start":{"date-parts":[[2027,2,1]],"date-time":"2027-02-01T00:00:00Z","timestamp":1801440000000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-004"}],"funder":[{"DOI":"10.13039\/501100001809","name":"National Natural Science Foundation of China","doi-asserted-by":"publisher","award":["22563006"],"award-info":[{"award-number":["22563006"]}],"id":[{"id":"10.13039\/501100001809","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":["elsevier.com","sciencedirect.com"],"crossmark-restriction":true},"short-container-title":["Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy"],"published-print":{"date-parts":[[2027,2]]},"DOI":"10.1016\/j.saa.2026.128907","type":"journal-article","created":{"date-parts":[[2026,10,1]],"date-time":"2026-10-01T06:38:19Z","timestamp":1790836699000},"page":"128907","update-policy":"https:\/\/doi.org\/10.1016\/elsevier_cm_policy","source":"Crossref","is-referenced-by-count":0,"special_numbering":"C","title":["Structural evolution, electronic structures, and optical properties of W3Sn (n\u00a0=\u00a01\u201312) clusters: A density functional theory study"],"prefix":"10.1016","volume":"366","author":[{"given":"Yuan","family":"Gao","sequence":"first","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Jucai","family":"Yang","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Xueyan","family":"Dong","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Caixia","family":"Dong","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Zhaofeng","family":"Yang","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"78","reference":[{"key":"10.1016\/j.saa.2026.128907_bb0005","doi-asserted-by":"crossref","first-page":"9021","DOI":"10.1021\/acs.chemrev.9b00651","article-title":"Endohedrally doped cage clusters","volume":"120","author":"Zhao","year":"2020","journal-title":"Chem. Rev."},{"key":"10.1016\/j.saa.2026.128907_bb0010","doi-asserted-by":"crossref","DOI":"10.1016\/j.saa.2024.124572","article-title":"Carbon dots decorated cadmium sulfide nanomaterials for boosting photocatalytic activity for ciprofloxacin degradation","volume":"319","author":"Choudhary","year":"2024","journal-title":"Spectrochim. Acta A Mol. Biomol. Spectrosc."},{"key":"10.1016\/j.saa.2026.128907_bb0015","doi-asserted-by":"crossref","unstructured":"P. Jena, Q. Sun, Super atomic clusters: design rules and potential for building blocks of materials. Chem. Rev., 118(11), 5755\u20135870. doi:https:\/\/doi.org\/10.1021\/acs.chemrev.7b00524.","DOI":"10.1021\/acs.chemrev.7b00524"},{"key":"10.1016\/j.saa.2026.128907_bb0020","doi-asserted-by":"crossref","first-page":"14456","DOI":"10.1021\/acs.chemrev.6b00230","article-title":"Reactivity of metal clusters","volume":"116","author":"Luo","year":"2016","journal-title":"Chem. Rev."},{"key":"10.1016\/j.saa.2026.128907_bb0025","doi-asserted-by":"crossref","first-page":"27233","DOI":"10.1039\/D5NR02304A","article-title":"Computational roadmap of stable Mo-S nanoclusters: atomic structures and magic compositions","volume":"17","author":"Bychkov","year":"2025","journal-title":"Nanoscale"},{"key":"10.1016\/j.saa.2026.128907_bb0030","doi-asserted-by":"crossref","first-page":"9889","DOI":"10.1039\/C4NR03057E","article-title":"Nanostructured metal sulfides for energy storage","volume":"6","author":"Rui","year":"2014","journal-title":"Nanoscale"},{"key":"10.1016\/j.saa.2026.128907_bb0035","doi-asserted-by":"crossref","first-page":"7077","DOI":"10.1021\/acsanm.3c00417","article-title":"Review of metal sulfide nanostructures and their applications","volume":"6","author":"Jamal","year":"2023","journal-title":"ACS Appl. Nano Mater."},{"key":"10.1016\/j.saa.2026.128907_bb0040","doi-asserted-by":"crossref","DOI":"10.1002\/adma.202202929","article-title":"Recent progress of metal sulfide photocatalysts for solar energy conversion","volume":"34","author":"Zhu","year":"2022","journal-title":"Adv. Mater."},{"key":"10.1016\/j.saa.2026.128907_bb0045","doi-asserted-by":"crossref","DOI":"10.1016\/j.cis.2023.103024","article-title":"Trends and prospects of 2-D tungsten disulphide (WS2) hybrid nanosystems for environmental and biomedical applications","volume":"322","author":"Uthappa","year":"2023","journal-title":"Adv. Colloid Interface Sci."},{"key":"10.1016\/j.saa.2026.128907_bb0050","doi-asserted-by":"crossref","first-page":"1886","DOI":"10.1002\/adma.201304497","article-title":"PEGylated WS2 nanosheets as a multifunctional theranostic agent for in vivo dual-modal CT\/photoacoustic imaging guided photothermal therapy","volume":"26","author":"Cheng","year":"2014","journal-title":"Adv. Mater."},{"key":"10.1016\/j.saa.2026.128907_bb0055","doi-asserted-by":"crossref","DOI":"10.1016\/j.jconrel.2025.113871","article-title":"New insights of transition metal sulfide nanoparticles for tumor precision diagnosis and treatment","volume":"384","author":"Liu","year":"2025","journal-title":"J. Control. Release"},{"key":"10.1016\/j.saa.2026.128907_bb0060","doi-asserted-by":"crossref","first-page":"9294","DOI":"10.1039\/D2CP05498A","article-title":"Stability of sulfur molecules and insights into sulfur allotropy","volume":"25","author":"Fedyaeva","year":"2023","journal-title":"Phys. Chem. Chem. Phys."},{"key":"10.1016\/j.saa.2026.128907_bb0065","doi-asserted-by":"crossref","first-page":"13590","DOI":"10.1039\/C5CP00728C","article-title":"Geometries, stabilities and fragmental channels of neutral and charged sulfur clusters: SnQ (n = 3\u201320, Q = 0, \u00b11)","volume":"17","author":"Jin","year":"2015","journal-title":"Phys. Chem. Chem. Phys."},{"key":"10.1016\/j.saa.2026.128907_bb0070","doi-asserted-by":"crossref","first-page":"5961","DOI":"10.1039\/D4CP04870A","article-title":"An experimental and theoretical study of the photoionization properties of polysulfanes (H2Sn, n = 2\u20134)","volume":"27","author":"Li","year":"2025","journal-title":"Phys. Chem. Chem. Phys."},{"key":"10.1016\/j.saa.2026.128907_bb0075","doi-asserted-by":"crossref","first-page":"9070","DOI":"10.1021\/ja302897b","article-title":"\u0391-Sulfur crystals as a visible-light-active photocatalyst","volume":"134","author":"Liu","year":"2012","journal-title":"J. Am. Chem. Soc."},{"key":"10.1016\/j.saa.2026.128907_bb0080","doi-asserted-by":"crossref","first-page":"10982","DOI":"10.1039\/D0CC04341A","article-title":"Synthesis, photoluminescence properties and sensing applications of luminescent sulfur nanodots","volume":"56","author":"Shi","year":"2020","journal-title":"Chem. Commun."},{"key":"10.1016\/j.saa.2026.128907_bb0085","doi-asserted-by":"crossref","first-page":"29120","DOI":"10.1039\/D3CP03857B","article-title":"Lone-pair, electron-dominated, nonlinear optical responses in sulfur clusters and electric tunability properties","volume":"25","author":"Zhong","year":"2023","journal-title":"Phys. Chem. Chem. Phys."},{"key":"10.1016\/j.saa.2026.128907_bb0090","doi-asserted-by":"crossref","first-page":"8087","DOI":"10.1021\/acsnano.1c01999","article-title":"Nanotechnology for sulfur cathodes","volume":"15","author":"Li","year":"2021","journal-title":"ACS Nano"},{"key":"10.1016\/j.saa.2026.128907_bb0095","doi-asserted-by":"crossref","first-page":"754","DOI":"10.1016\/j.jallcom.2018.05.240","article-title":"Geometries, stabilities and electronic properties of photo sensitized (CdS)2n (n = 5\u201327) nanoclusters","volume":"762","author":"Zhao","year":"2018","journal-title":"J. Alloys Compd."},{"key":"10.1016\/j.saa.2026.128907_bb0100","doi-asserted-by":"crossref","first-page":"3094","DOI":"10.1021\/acs.accounts.8b00412","article-title":"Atomic-level doping of metal clusters","volume":"51","author":"Ghosh","year":"2018","journal-title":"Acc. Chem. Res."},{"key":"10.1016\/j.saa.2026.128907_bb0105","doi-asserted-by":"crossref","first-page":"10266","DOI":"10.1021\/jp2056267","article-title":"Hydrogenation reactions of ethylene on neutral vanadium sulfide clusters: experimental and theoretical studies","volume":"115","author":"Yin","year":"2011","journal-title":"J. Phys. Chem. A"},{"issue":"3","key":"10.1016\/j.saa.2026.128907_bb0110","doi-asserted-by":"crossref","first-page":"735","DOI":"10.1007\/s10876-019-01532-9","article-title":"Structural evolution and chemical bonding in bi-nuclear niobium sulfide clusters: Nb2Sn\u2212\/0 (n = 4\u20137)","volume":"30","author":"Wang","year":"2019","journal-title":"J. Clust. Sci."},{"key":"10.1016\/j.saa.2026.128907_bb0115","doi-asserted-by":"crossref","first-page":"7749","DOI":"10.1021\/acs.jpca.0c06462","article-title":"Reactivity of neutral tantalum sulfide clusters T3Sn (n = 0\u20134) with N2","volume":"124","author":"Jiang","year":"2020","journal-title":"J. Phys. Chem. A"},{"key":"10.1016\/j.saa.2026.128907_bb0120","doi-asserted-by":"crossref","first-page":"347","DOI":"10.1039\/D0CP04457A","article-title":"Non-stoichiometric molybdenum sulfide clusters and their reactions with the hydrogen molecule","volume":"23","author":"Chen","year":"2021","journal-title":"Phys. Chem. Chem. Phys."},{"issue":"10","key":"10.1016\/j.saa.2026.128907_bb0125","doi-asserted-by":"crossref","first-page":"5074","DOI":"10.1002\/anie.202014449","article-title":"[Mo3S13]2\u2212 as a model system for hydrogen evolution catalysis by MoSx: probing protonation sites in the gas phase by infrared multiple photon dissociation spectroscopy","volume":"60","author":"Baloglou","year":"2021","journal-title":"Angew. Chem. Int. Ed."},{"key":"10.1016\/j.saa.2026.128907_bb0130","doi-asserted-by":"crossref","first-page":"4573","DOI":"10.1039\/C9CY00375D","article-title":"First-principles microkinetic study of methane and hydrogen sulfide catalytic conversion to methanethiol\/dimethyl sulfide on Mo6S8 clusters: activity\/selectivity of different promoters","volume":"9","author":"rvidsson","year":"2019","journal-title":"Catal. Sci. Technol."},{"key":"10.1016\/j.saa.2026.128907_bb0135","doi-asserted-by":"crossref","first-page":"380","DOI":"10.1007\/s11051-017-4072-7","article-title":"Density functional study of the structural, electronic, and magnetic properties of Mon and MonS (n = 1\u201310) clusters","volume":"19","author":"Ziane","year":"2017","journal-title":"J. Nanopart. Res."},{"key":"10.1016\/j.saa.2026.128907_bb0140","doi-asserted-by":"crossref","first-page":"2291","DOI":"10.1021\/jp108344k","article-title":"Molybdenum oxides versus molybdenum sulfides: geometric and electronic structures of Mo3Xy\u2212 (X = O, S and y = 6, 9) clusters","volume":"115","author":"Mayhall","year":"2011","journal-title":"J. Phys. Chem. A"},{"key":"10.1016\/j.saa.2026.128907_bb0145","doi-asserted-by":"crossref","first-page":"9301","DOI":"10.1002\/anie.202015769","article-title":"Zeolite-stabilized di- and tetranuclear molybdenum sulfide clusters form stable catalytic hydrogenation sites","volume":"60","author":"Weindl","year":"2021","journal-title":"Angew. Chem. Int. Ed."},{"key":"10.1016\/j.saa.2026.128907_bb0150","doi-asserted-by":"crossref","first-page":"11318","DOI":"10.1021\/acs.inorgchem.3c00644","article-title":"Superior reactivity of molybdenum-sulfur cluster anions Mo5S2\u2212 and Mo5S3\u2212 toward dinitrogen","volume":"62","author":"Jiang","year":"2023","journal-title":"Inorg. Chem."},{"key":"10.1016\/j.saa.2026.128907_bb0155","doi-asserted-by":"crossref","first-page":"1950254","DOI":"10.1142\/S0217979219502540","article-title":"Structures, electronic and magnetic properties of the MnnS and Mnn-1S2 (n = 1\u20136) clusters","volume":"33","author":"Li","year":"2019","journal-title":"Int. J. Mod. Phys. B"},{"key":"10.1016\/j.saa.2026.128907_bb0160","doi-asserted-by":"crossref","first-page":"207","DOI":"10.1016\/j.cplett.2012.11.049","article-title":"Effect of spin ordering on structure and structural transitions in the (MnS)6 magic cluster","volume":"556","author":"Lewoczko","year":"2013","journal-title":"Chem. Phys. Lett."},{"key":"10.1016\/j.saa.2026.128907_bb0165","doi-asserted-by":"crossref","first-page":"5626","DOI":"10.1021\/acs.jpca.5b02896","article-title":"Geometric and electronic structures for MnS2\u2212\/0 clusters by interpreting the anion photoelectron spectrum with quantum chemical calculations","volume":"119","author":"Tran","year":"2015","journal-title":"J. Phys. Chem. A"},{"key":"10.1016\/j.saa.2026.128907_bb0170","doi-asserted-by":"crossref","DOI":"10.1155\/2022\/9812188","article-title":"Interaction study of oxygen and iron-sulfur clusters based on the density functional theory","volume":"2022","author":"Gao","year":"2022","journal-title":"Int. J. Chem. Eng."},{"key":"10.1016\/j.saa.2026.128907_bb0175","doi-asserted-by":"crossref","first-page":"59","DOI":"10.1140\/epjd\/e2019-90640-0","article-title":"DFT calculations of the structures, electronic and spectral properties for FenSm (2 \u2264 n + m \u2264 5) clusters","volume":"73","author":"Chen","year":"2019","journal-title":"Eur. Phys. J. D"},{"key":"10.1016\/j.saa.2026.128907_bb0180","doi-asserted-by":"crossref","first-page":"133","DOI":"10.1016\/j.jallcom.2013.04.022","article-title":"Evolution of the structure and electronic properties of neutral and anion FeSn\u03bc (n = 1\u20137, \u03bc = 0, \u2212 1) clusters: a comprehensive analysis","volume":"573","author":"Ding","year":"2013","journal-title":"J. Alloys Compd."},{"key":"10.1016\/j.saa.2026.128907_bb0185","doi-asserted-by":"crossref","first-page":"2502","DOI":"10.1039\/c0dt01179g","article-title":"Structures of manganese polysulfides: mass-selected photodissociation and density functional calculations","volume":"40","author":"Zhao","year":"2011","journal-title":"Dalton Trans."},{"key":"10.1016\/j.saa.2026.128907_bb0190","doi-asserted-by":"crossref","first-page":"3768","DOI":"10.1021\/acs.jpca.7b00942","article-title":"Structural, electronic, and magnetic properties of iron disulfide FenS20\/\u00b1 (n = 1\u20136) clusters","volume":"121","author":"Tazibt","year":"2017","journal-title":"J. Phys. Chem. A"},{"key":"10.1016\/j.saa.2026.128907_bb0195","doi-asserted-by":"crossref","DOI":"10.1016\/j.jallcom.2023.169005","article-title":"Excitation of quantum-sized (CuS)n clusters for NIR-II photothermal application: insights from experiment and DFT calculation","volume":"941","author":"Wu","year":"2023","journal-title":"J. Alloys Compd."},{"key":"10.1016\/j.saa.2026.128907_bb0200","doi-asserted-by":"crossref","first-page":"1","DOI":"10.1016\/j.physe.2017.10.016","article-title":"A theoretical study on the geometry and spectroscopic properties of ground-state and local minima isomers of (CuS)n=2-6 clusters","volume":"97","author":"Luque-Ceballos","year":"2018","journal-title":"Physica E"},{"key":"10.1016\/j.saa.2026.128907_bb0205","doi-asserted-by":"crossref","DOI":"10.1063\/1.4827091","article-title":"The effect of sulfur covalent bonding on the electronic shells of silver clusters","volume":"139","author":"Pedicini","year":"2013","journal-title":"J. Chem. Phys."},{"key":"10.1016\/j.saa.2026.128907_bb0210","doi-asserted-by":"crossref","first-page":"38","DOI":"10.1007\/s11051-019-4746-4","article-title":"First-principles study of Aun (2 \u2264 n \u2264 7) clusters: structural, electronic, magnetic, spectral properties, and adsorption properties with O2 and H2O","volume":"22","author":"Chen","year":"2020","journal-title":"J. Nanopart. Res."},{"key":"10.1016\/j.saa.2026.128907_bb0215","doi-asserted-by":"crossref","first-page":"15066","DOI":"10.1039\/C3RA47873D","article-title":"Probing the 2D-to-3D structural transition in gold clusters with a single sulfur atom: AuxS0\/\u22121 (x = 1\u201310)","volume":"4","author":"Wen","year":"2014","journal-title":"RSC Adv."},{"key":"10.1016\/j.saa.2026.128907_bb0220","doi-asserted-by":"crossref","first-page":"74","DOI":"10.1016\/j.comptc.2016.12.017","article-title":"Novel nanostructures built from Zn12S12 cage-like clusters","volume":"1101","author":"Lu","year":"2017","journal-title":"Comput. Theor. Chem."},{"key":"10.1016\/j.saa.2026.128907_bb0225","doi-asserted-by":"crossref","first-page":"126","DOI":"10.1016\/j.ijleo.2019.05.030","article-title":"Effect of temperature and pressure on electronic and spectroscopic properties of CdS wurtzoid molecule: a DFT study","volume":"188","author":"Abdulsattar","year":"2019","journal-title":"Optik"},{"key":"10.1016\/j.saa.2026.128907_bb0230","doi-asserted-by":"crossref","first-page":"36","DOI":"10.1016\/j.comptc.2015.02.020","article-title":"Secondary bonding networks in small (HgS)n clusters: a theoretical investigation","volume":"1060","author":"Cheng","year":"2015","journal-title":"Comput. Theor. Chem."},{"key":"10.1016\/j.saa.2026.128907_bb0235","doi-asserted-by":"crossref","DOI":"10.1002\/cphc.202200431","article-title":"Comparison of nitrogen activation on trinuclear niobium and tungsten sulfide clusters Nb3Sn and W3Sn (n = 0\u20133): a DFT study","volume":"23","author":"Gurti","year":"2022","journal-title":"ChemPhysChem"},{"key":"10.1016\/j.saa.2026.128907_bb0240","doi-asserted-by":"crossref","first-page":"13324","DOI":"10.1021\/acsomega.0c01430","article-title":"Exploring the reaction mechanism of H2S decomposition with MS3 (M = Mo, W) clusters","volume":"5","author":"Wang","year":"2020","journal-title":"ACS Omega"},{"key":"10.1016\/j.saa.2026.128907_bb0245","series-title":"Gaussian 09, Revision D.01","author":"Frisch","year":"2013"},{"key":"10.1016\/j.saa.2026.128907_bb0250","doi-asserted-by":"crossref","first-page":"24173","DOI":"10.1039\/C5CP04060D","article-title":"ABCluster: the artificial bee colony algorithm for cluster global optimization","volume":"17","author":"Zhang","year":"2015","journal-title":"Phys. Chem. Chem. Phys."},{"key":"10.1016\/j.saa.2026.128907_bb0255","doi-asserted-by":"crossref","first-page":"3003","DOI":"10.1039\/C5CP06313B","article-title":"Global optimization of clusters of rigid molecules using the artificial bee colony algorithm","volume":"18","author":"Zhang","year":"2016","journal-title":"Phys. Chem. Chem. Phys."},{"key":"10.1016\/j.saa.2026.128907_bb0260","doi-asserted-by":"crossref","first-page":"3947","DOI":"10.1021\/acs.jctc.9b01107","article-title":"NWPEsSe: an adaptive-learning global optimization algorithm for nanosized cluster systems","volume":"16","author":"Zhang","year":"2020","journal-title":"J. Chem. Theory Comput."},{"key":"10.1016\/j.saa.2026.128907_bb0265","doi-asserted-by":"crossref","first-page":"6158","DOI":"10.1063\/1.478522","article-title":"Toward reliable density functional methods without adjustable parameters: the PBE0 model","volume":"110","author":"Adamo","year":"1999","journal-title":"J. Chem. Phys."},{"key":"10.1016\/j.saa.2026.128907_bb0270","doi-asserted-by":"crossref","first-page":"3865","DOI":"10.1103\/PhysRevLett.77.3865","article-title":"Generalized gradient approximation made simple","volume":"77","author":"Perdew","year":"1996","journal-title":"Phys. Rev. Lett."},{"key":"10.1016\/j.saa.2026.128907_bb0275","doi-asserted-by":"crossref","first-page":"123","DOI":"10.1007\/BF01114537","article-title":"Energy-adjusted ab initio pseudopotentials for the second and third row transition elements","volume":"77","author":"Andrae","year":"1990","journal-title":"Theor. Chim. Acta"},{"key":"10.1016\/j.saa.2026.128907_bb0280","doi-asserted-by":"crossref","first-page":"3408","DOI":"10.1063\/1.1337864","article-title":"Correlation consistent valence basis sets for use with the Stuttgart-Dresden-Bonn relativistic effective core potentials: the atoms Ga-Kr and in-Xe","volume":"114","author":"Martin","year":"2001","journal-title":"J. Chem. Phys."},{"key":"10.1016\/j.saa.2026.128907_bb0285","doi-asserted-by":"crossref","first-page":"1431","DOI":"10.1080\/00268979300103121","article-title":"Ab initio energy-adjusted pseudopotentials for elements of groups 13\u201317","volume":"80","author":"Bergner","year":"1993","journal-title":"Mol. Phys."},{"key":"10.1016\/j.saa.2026.128907_bb0290","doi-asserted-by":"crossref","first-page":"32971","DOI":"10.1039\/b508541a","article-title":"Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: design and assessment of accuracy","volume":"7","author":"Weigend","year":"2005","journal-title":"Phys. Chem. Chem. Phys."},{"key":"10.1016\/j.saa.2026.128907_bb0295","doi-asserted-by":"crossref","first-page":"33","DOI":"10.1016\/0263-7855(96)00018-5","article-title":"VMD: Visual molecular dynamics","volume":"14","author":"Humphrey","year":"1996","journal-title":"J. Mol. Graph."},{"key":"10.1016\/j.saa.2026.128907_bb0300","doi-asserted-by":"crossref","first-page":"580","DOI":"10.1002\/jcc.22885","article-title":"Multiwfn: a multifunctional wavefunction analyzer","volume":"33","author":"Lu","year":"2012","journal-title":"J. Comput. Chem."},{"key":"10.1016\/j.saa.2026.128907_bb0305","doi-asserted-by":"crossref","DOI":"10.1063\/5.0216272","article-title":"A comprehensive electron wavefunction analysis toolbox for chemists, Multiwfn","volume":"161","author":"Lu","year":"2024","journal-title":"J. Chem. Phys."},{"key":"10.1016\/j.saa.2026.128907_bb0310","doi-asserted-by":"crossref","first-page":"73","DOI":"10.1002\/wcms.81","article-title":"The ORCA program system","volume":"2","author":"Frank","year":"2012","journal-title":"WIREs Comput. Mol. Sci."},{"key":"10.1016\/j.saa.2026.128907_bb0315","doi-asserted-by":"crossref","unstructured":"J.G. Brandenburg, C. Bannwarth, A. Hansen, S. Grimme, B97-3c: a revised low-cost variant of the B97-D density functional method, J. Chem. Phys. 148 (2018) 64104. doi:https:\/\/doi.org\/10.1063\/1.5012601.","DOI":"10.1063\/1.5012601"},{"key":"10.1016\/j.saa.2026.128907_bb0320","doi-asserted-by":"crossref","first-page":"1069","DOI":"10.1002\/pssb.200945480","article-title":"Transition metal sulfide clusters below the cluster-platelet transition: theory and experiment","volume":"247","author":"Gemming","year":"2010","journal-title":"Phys. Status Solidi B"},{"key":"10.1016\/j.saa.2026.128907_bb0325","unstructured":"M.H. Jamr\u00f3z, Vibrational Energy Distribution Analysis VEDA 4, Warsaw, 2004\u20132010."},{"key":"10.1016\/j.saa.2026.128907_bb0330","doi-asserted-by":"crossref","first-page":"220","DOI":"10.1016\/j.saa.2013.05.096","article-title":"Vibrational energy distribution analysis (VEDA): scopes and limitations","volume":"114","author":"Jamr\u00f3z","year":"2013","journal-title":"Spectrochim. Acta A"},{"key":"10.1016\/j.saa.2026.128907_bb0335","series-title":"NBO 7.0","author":"Glendening","year":"2018"},{"key":"10.1016\/j.saa.2026.128907_bb0340","doi-asserted-by":"crossref","first-page":"997","DOI":"10.1103\/PhysRevLett.52.997","article-title":"Density-functional theory for time-dependent systems","volume":"52","author":"Runge","year":"1984","journal-title":"Phys. Rev. Lett."},{"key":"10.1016\/j.saa.2026.128907_bb0345","doi-asserted-by":"crossref","first-page":"4775","DOI":"10.1063\/1.1558471","article-title":"Natural transition orbitals","volume":"118","author":"Martin","year":"2003","journal-title":"J. Chem. Phys."},{"key":"10.1016\/j.saa.2026.128907_bb0350","doi-asserted-by":"crossref","first-page":"461","DOI":"10.1016\/j.carbon.2020.05.023","article-title":"An sp-hybridized all-carboatomic ring, cyclo[18]carbon: electronic structure, electronic spectrum, and optical nonlinearity","volume":"165","author":"Liu","year":"2020","journal-title":"Carbon"},{"key":"10.1016\/j.saa.2026.128907_bb0355","doi-asserted-by":"crossref","first-page":"5397","DOI":"10.1063\/1.458517","article-title":"A simple measure of electron localization in atomic and molecular systems","volume":"92","author":"Becke","year":"1990","journal-title":"J. Chem. Phys."}],"container-title":["Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/api.elsevier.com\/content\/article\/PII:S1386142526014782?httpAccept=text\/xml","content-type":"text\/xml","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/api.elsevier.com\/content\/article\/PII:S1386142526014782?httpAccept=text\/plain","content-type":"text\/plain","content-version":"vor","intended-application":"text-mining"}],"deposited":{"date-parts":[[2026,10,17]],"date-time":"2026-10-17T09:53:57Z","timestamp":1792230837000},"score":1,"resource":{"primary":{"URL":"https:\/\/linkinghub.elsevier.com\/retrieve\/pii\/S1386142526014782"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2027,2]]},"references-count":71,"alternative-id":["S1386142526014782"],"URL":"https:\/\/doi.org\/10.1016\/j.saa.2026.128907","relation":{},"ISSN":["1386-1425"],"issn-type":[{"value":"1386-1425","type":"print"}],"subject":[],"published":{"date-parts":[[2027,2]]},"assertion":[{"value":"Elsevier","name":"publisher","label":"This article is maintained by"},{"value":"Structural evolution, electronic structures, and optical properties of W3Sn (n\u00a0=\u00a01\u201312) clusters: A density functional theory study","name":"articletitle","label":"Article Title"},{"value":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","name":"journaltitle","label":"Journal Title"},{"value":"https:\/\/doi.org\/10.1016\/j.saa.2026.128907","name":"articlelink","label":"CrossRef DOI link to publisher maintained version"},{"value":"article","name":"content_type","label":"Content Type"},{"value":"\u00a9 2026 Elsevier B.V. All rights are reserved, including those for text and data mining, AI training, and similar technologies.","name":"copyright","label":"Copyright"}],"article-number":"128907"}}