{"id":"https://openalex.org/W7225567218","doi":"https://doi.org/10.1021/acs.jpca.6c06097","title":"Au8 Kernel Packing and Ring Shell Contact Redistribution in Thiolate and Selenolate Au24 Nanoclusters","display_name":"Au8 Kernel Packing and Ring Shell Contact Redistribution in Thiolate and Selenolate Au24 Nanoclusters","publication_year":2026,"publication_date":"2026-11-08","ids":{"openalex":"https://openalex.org/W7225567218","doi":"https://doi.org/10.1021/acs.jpca.6c06097"},"language":"en","primary_location":{"id":"doi:10.1021/acs.jpca.6c06097","doi":"https://doi.org/10.1021/acs.jpca.6c06097","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jpca.6c06097","pdf_url":null,"source":{"id":"https://openalex.org/S146709414","display_name":"The Journal of Physical Chemistry A","issn_l":"1089-5639","issn":["1089-5639","1520-5215"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["anvur-scientific","cwts-core","dongbi-c","jufo-1","ki-jl-1","medline","norway-1","poland-100","russia-white-list-2","vabb-shw"],"host_organization":"https://openalex.org/P4310320006","host_organization_name":"American Chemical Society","host_organization_lineage":["https://openalex.org/P4310320006"],"host_organization_lineage_names":["American Chemical Society"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"The Journal of Physical Chemistry A","raw_type":"journal-article"},"volume":null,"type":"article","is_traditional":true,"indexed_in":["crossref"],"open_access":{"is_oa":false,"oa_status":"closed","oa_url":null,"any_repository_has_fulltext":false},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5122915998","display_name":"Yongying Ye","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I109935558","display_name":"Ningbo University","ror":"https://ror.org/03et85d35","country_code":"CN","type":"education","lineage":["https://openalex.org/I109935558"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Yongying Ye","raw_affiliation_strings":["Ningbo University , , ,"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Ningbo University , , ,","institution_ids":["https://openalex.org/I109935558"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5128860412","display_name":"Xiaxi Lei","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I109935558","display_name":"Ningbo University","ror":"https://ror.org/03et85d35","country_code":"CN","type":"education","lineage":["https://openalex.org/I109935558"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Xiaxi Lei","raw_affiliation_strings":["Ningbo University , , ,"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Ningbo University , , ,","institution_ids":["https://openalex.org/I109935558"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5100367358","display_name":"Gang Wang","orcid":"https://orcid.org/0000-0002-2288-3807","observed_orcids":["https://orcid.org/0000-0002-2288-3807","https://orcid.org/0000-0002-9197-8922"]},"institutions":[{"id":"https://openalex.org/I109935558","display_name":"Ningbo University","ror":"https://ror.org/03et85d35","country_code":"CN","type":"education","lineage":["https://openalex.org/I109935558"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Gang Wang","raw_affiliation_strings":["Ningbo University , , ,"],"raw_orcid":"https://orcid.org/0000-0002-2288-3807","affiliations":[{"raw_affiliation_string":"Ningbo University , , ,","institution_ids":["https://openalex.org/I109935558"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5110695677","display_name":"Wen Wu Xu","orcid":"https://orcid.org/0000-0002-0651-9562","observed_orcids":["https://orcid.org/0000-0002-0651-9562"]},"institutions":[{"id":"https://openalex.org/I109935558","display_name":"Ningbo University","ror":"https://ror.org/03et85d35","country_code":"CN","type":"education","lineage":["https://openalex.org/I109935558"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Wen Wu Xu","raw_affiliation_strings":["Ningbo University , , ,"],"raw_orcid":"https://orcid.org/0000-0002-0651-9562","affiliations":[{"raw_affiliation_string":"Ningbo University , , ,","institution_ids":["https://openalex.org/I109935558"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5101695980","display_name":"Endong Wang","orcid":"https://orcid.org/0000-0001-8871-8727","observed_orcids":["https://orcid.org/0000-0001-8871-8727","https://orcid.org/0000-0002-4296-9501"]},"institutions":[{"id":"https://openalex.org/I153374732","display_name":"Liaoning Normal University","ror":"https://ror.org/04c3cgg32","country_code":"CN","type":"education","lineage":["https://openalex.org/I153374732"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Endong Wang","raw_affiliation_strings":["Liaoning Normal University , , ,"],"raw_orcid":"https://orcid.org/0000-0001-8871-8727","affiliations":[{"raw_affiliation_string":"Liaoning Normal University , , ,","institution_ids":["https://openalex.org/I153374732"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":2,"corresponding_author_ids":[],"corresponding_institution_ids":[],"apc_list":null,"apc_paid":null,"fwci":0.0,"has_fulltext":false,"cited_by_count":0,"citation_normalized_percentile":{"value":0.0,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":null,"biblio":{"volume":null,"issue":null,"first_page":null,"last_page":null},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T12149","display_name":"Nanocluster Synthesis and Applications","score":0.9970999956130981,"subfield":{"id":"https://openalex.org/subfields/2505","display_name":"Materials Chemistry"},"field":{"id":"https://openalex.org/fields/25","display_name":"Materials Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},"topics":[{"id":"https://openalex.org/T12149","display_name":"Nanocluster Synthesis and Applications","score":0.9970999956130981,"subfield":{"id":"https://openalex.org/subfields/2505","display_name":"Materials Chemistry"},"field":{"id":"https://openalex.org/fields/25","display_name":"Materials Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T10131","display_name":"Gold and Silver Nanoparticles Synthesis and Applications","score":0.000699999975040555,"subfield":{"id":"https://openalex.org/subfields/2504","display_name":"Electronic, Optical and Magnetic Materials"},"field":{"id":"https://openalex.org/fields/25","display_name":"Materials Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T10002","display_name":"Advanced Chemical Physics Studies","score":0.0006000000284984708,"subfield":{"id":"https://openalex.org/subfields/3107","display_name":"Atomic and Molecular Physics, and Optics"},"field":{"id":"https://openalex.org/fields/31","display_name":"Physics and Astronomy"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/au25-sr-18","display_name":"Au25(SR)18","score":0.7039999961853027},{"id":"https://openalex.org/keywords/thiolate-ligands","display_name":"thiolate ligands","score":0.8259999752044678},{"id":"https://openalex.org/keywords/selenolate-ligands","display_name":"selenolate ligands","score":0.9980000257492065},{"id":"https://openalex.org/keywords/ligand-exchange","display_name":"ligand exchange","score":0.7369999885559082}],"concepts":[{"id":"https://openalex.org/C184720557","wikidata":"https://www.wikidata.org/wiki/Q7825049","display_name":"Topology (electrical circuits)","level":2,"score":0.6944000124931335},{"id":"https://openalex.org/C74193536","wikidata":"https://www.wikidata.org/wiki/Q574844","display_name":"Kernel (algebra)","level":2,"score":0.6728000044822693},{"id":"https://openalex.org/C2778402822","wikidata":"https://www.wikidata.org/wiki/Q22302226","display_name":"Nanoclusters","level":2,"score":0.6071000099182129},{"id":"https://openalex.org/C2779546866","wikidata":"https://www.wikidata.org/wiki/Q531306","display_name":"Dimer","level":2,"score":0.541100025177002},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.49140000343322754},{"id":"https://openalex.org/C8010536","wikidata":"https://www.wikidata.org/wiki/Q160398","display_name":"Crystallography","level":1,"score":0.4878000020980835},{"id":"https://openalex.org/C116569031","wikidata":"https://www.wikidata.org/wiki/Q899107","display_name":"Ligand (biochemistry)","level":3,"score":0.4478999972343445},{"id":"https://openalex.org/C152365726","wikidata":"https://www.wikidata.org/wiki/Q1048589","display_name":"Density functional theory","level":2,"score":0.43709999322891235},{"id":"https://openalex.org/C74080474","wikidata":"https://www.wikidata.org/wiki/Q7305975","display_name":"Redistribution (election)","level":3,"score":0.41690000891685486},{"id":"https://openalex.org/C2780378348","wikidata":"https://www.wikidata.org/wiki/Q25351438","display_name":"Ring (chemistry)","level":2,"score":0.40290001034736633},{"id":"https://openalex.org/C2777742833","wikidata":"https://www.wikidata.org/wiki/Q1964083","display_name":"Reciprocal","level":2,"score":0.38999998569488525},{"id":"https://openalex.org/C2781052500","wikidata":"https://www.wikidata.org/wiki/Q2230313","display_name":"Shell (structure)","level":2,"score":0.37369999289512634},{"id":"https://openalex.org/C192562407","wikidata":"https://www.wikidata.org/wiki/Q228736","display_name":"Materials science","level":0,"score":0.32760000228881836},{"id":"https://openalex.org/C166940927","wikidata":"https://www.wikidata.org/wiki/Q178827","display_name":"Monomer","level":3,"score":0.3061999976634979},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.29409998655319214},{"id":"https://openalex.org/C159467904","wikidata":"https://www.wikidata.org/wiki/Q2001702","display_name":"Chemical physics","level":1,"score":0.2768999934196472},{"id":"https://openalex.org/C2778220771","wikidata":"https://www.wikidata.org/wiki/Q1522579","display_name":"Substitution (logic)","level":2,"score":0.2759999930858612}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.1021/acs.jpca.6c06097","doi":"https://doi.org/10.1021/acs.jpca.6c06097","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jpca.6c06097","pdf_url":null,"source":{"id":"https://openalex.org/S146709414","display_name":"The Journal of Physical Chemistry A","issn_l":"1089-5639","issn":["1089-5639","1520-5215"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["anvur-scientific","cwts-core","dongbi-c","jufo-1","ki-jl-1","medline","norway-1","poland-100","russia-white-list-2","vabb-shw"],"host_organization":"https://openalex.org/P4310320006","host_organization_name":"American Chemical Society","host_organization_lineage":["https://openalex.org/P4310320006"],"host_organization_lineage_names":["American Chemical Society"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"The Journal of Physical Chemistry A","raw_type":"journal-article"}],"best_oa_location":null,"sustainable_development_goals":[],"study_designs":[],"awards":[],"funders":[{"id":"https://openalex.org/F4320321001","display_name":"National Natural Science Foundation of China","ror":"https://ror.org/01h0zpd94"}],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":24,"referenced_works":["https://openalex.org/W1912229562","https://openalex.org/W1981368803","https://openalex.org/W1988091937","https://openalex.org/W2008423326","https://openalex.org/W2008730257","https://openalex.org/W2012860474","https://openalex.org/W2015723183","https://openalex.org/W2032719166","https://openalex.org/W2066286007","https://openalex.org/W2091374457","https://openalex.org/W2092157292","https://openalex.org/W2096747776","https://openalex.org/W2315605438","https://openalex.org/W2316560408","https://openalex.org/W2322586136","https://openalex.org/W2416410802","https://openalex.org/W2515286324","https://openalex.org/W2557437977","https://openalex.org/W2623026738","https://openalex.org/W2771334810","https://openalex.org/W2895205713","https://openalex.org/W3047679562","https://openalex.org/W3114437310","https://openalex.org/W4401244675"],"related_works":["https://openalex.org/W2478800204","https://openalex.org/W2416410802","https://openalex.org/W2316560408","https://openalex.org/W7225343187","https://openalex.org/W2315605438","https://openalex.org/W3004486401","https://openalex.org/W2429304066","https://openalex.org/W3172152947","https://openalex.org/W2330243750","https://openalex.org/W4241676408"],"abstract_inverted_index":{"Abstract":[0],"The":[1,62],"thiolate/selenolate":[2],"pair":[3],"[Au25(XR)18]\u2212":[4],"(X":[5],"=":[6],"S":[7,52,195],"or":[8,53],"Se)":[9],"provides":[10],"a":[11,18,68,85,105,150,204,209,214,222],"useful":[12],"reference":[13],"for":[14,168],"ligand":[15],"substitution":[16,103],"around":[17],"comparatively":[19],"compact":[20],"Au13-centered":[21],"framework":[22,66,83],"because":[23],"the":[24,79,97,125,139,199,230,238,247],"two":[25],"derivatives":[26],"retain":[27],"closely":[28],"related":[29],"structures.":[30],"Here,":[31],"density":[32],"functional":[33],"theory":[34],"calculations":[35],"and":[36,89,128,148,164,208,237],"reciprocal":[37],"methyl":[38],"models":[39,95],"with":[40,111],"S/Se":[41,102,227],"exchange":[42],"are":[43],"used":[44],"to":[45,101,144],"examine":[46],"how":[47,242],"local":[48,200,231],"geometry":[49],"controlled":[50],"by":[51,57,74,175,185,196],"Se":[54,197],"is":[55,159],"accommodated":[56],"alternative":[58],"Au24X20":[59,248],"kernel-shell":[60],"topologies.":[61],"experimentally":[63,80],"derived":[64,81],"Au24(SR)20-A*":[65],"contains":[67],"face-to-face":[69,143],"Au4/Au4":[70,146],"Au8":[71,87,140,235],"kernel":[72,88,141],"wrapped":[73],"four":[75],"Au6(SR)5":[76],"rings,":[77],"whereas":[78,179],"Au24(SeR)20-B*":[82],"adopts":[84],"perpendicular-edge":[86,145],"interlocked":[90],"Au5(SeR)4/Au7(SeR)6":[91],"rings.":[92],"Reciprocal":[93],"ligand-exchange":[94],"separate":[96],"direct":[98],"structural":[99,157,223],"response":[100],"within":[104],"fixed":[106],"topology":[107,113,136,181],"from":[108,142],"that":[109,193],"associated":[110],"A/B":[112],"reorganization.":[114],"Within":[115],"either":[116],"topology,":[117],"S-to-Se":[118,171],"replacement":[119,172],"produces":[120,149],"only":[121,176],"modest":[122],"changes":[123,138,173],"in":[124,225],"kernel\u2013motif":[126],"d3":[127],"inter-ring":[129],"d5":[130,174,184],"Au\u00b7\u00b7\u00b7Au":[131],"contacts.":[132],"In":[133],"contrast,":[134],"A-to-B":[135,180],"reorganization":[137,182],"packing":[147,236],"substantially":[151],"larger":[152],"shortening":[153],"of":[154],"d5.":[155],"This":[156],"separation":[158,207],"retained":[160],"across":[161,246],"PBE-D3,":[162],"PBE0-D3,":[163],"TPSS-D3":[165],"optimized":[166],"structures,":[167],"which":[169,226],"fixed-topology":[170],"0.01\u20130.05":[177],"\u00c5":[178],"shortens":[183],"0.24\u20130.32":[186],"\u00c5.":[187],"Complementary":[188],"Au(I)":[189],"dimer":[190],"scans":[191],"show":[192],"replacing":[194],"shifts":[198,229],"Au(I)\u00b7\u00b7\u00b7Au(I)":[201],"potential":[202],"toward":[203],"shorter":[205],"minimum-energy":[206],"deeper":[210],"interaction":[211,232],"well":[212],"under":[213],"common":[215],"coordination":[216],"model.":[217],"Together,":[218],"these":[219],"results":[220],"support":[221],"picture":[224],"identity":[228],"landscape,":[233],"while":[234],"ring":[239],"shell":[240],"determine":[241],"this":[243],"preference":[244],"appears":[245],"framework.":[249]},"counts_by_year":[],"updated_date":"2026-11-10T11:39:43.021295","created_date":"2026-11-09T00:00:00"}
