{"id":"https://openalex.org/W7223574005","doi":"https://doi.org/10.3390/nano16211349","title":"Cage Geometry Reorganizes N\u00b7\u00b7\u00b7C Contacts While Preserving Nitrogen Spin Localization in N@C60 and N@C70: A DFT Study","display_name":"Cage Geometry Reorganizes N\u00b7\u00b7\u00b7C Contacts While Preserving Nitrogen Spin Localization in N@C60 and N@C70: A DFT Study","publication_year":2026,"publication_date":"2026-10-24","ids":{"openalex":"https://openalex.org/W7223574005","doi":"https://doi.org/10.3390/nano16211349"},"language":"en","primary_location":{"id":"doi:10.3390/nano16211349","doi":"https://doi.org/10.3390/nano16211349","is_oa":true,"landing_page_url":"https://doi.org/10.3390/nano16211349","pdf_url":null,"source":{"id":"https://openalex.org/S2764646681","display_name":"Nanomaterials","issn_l":"2079-4991","issn":["2079-4991"],"is_oa":true,"is_in_doaj":true,"is_core":true,"listed_in":["cwts-core","doaj","jufo-1","ki-jl-1","norway-1","poland-100","russia-white-list-1","vabb-shw"],"host_organization":"https://openalex.org/P4310310987","host_organization_name":"Multidisciplinary Digital Publishing Institute","host_organization_lineage":["https://openalex.org/P4310310987"],"host_organization_lineage_names":["Multidisciplinary Digital Publishing Institute"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Nanomaterials","raw_type":"journal-article"},"volume":null,"type":"article","is_traditional":true,"indexed_in":["crossref","doaj"],"open_access":{"is_oa":true,"oa_status":"gold","oa_url":"https://doi.org/10.3390/nano16211349","any_repository_has_fulltext":false},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5075386362","display_name":"Tu\u011fba G\u00f6cen","orcid":"https://orcid.org/0000-0003-0078-8531","observed_orcids":["https://orcid.org/0000-0003-0078-8531"]},"institutions":[{"id":"https://openalex.org/I3017902709","display_name":"Zonguldak B\u00fclent Ecevit University","ror":"https://ror.org/01dvabv26","country_code":"TR","type":"education","lineage":["https://openalex.org/I3017902709"]}],"countries":["TR"],"is_corresponding":true,"raw_author_name":"Tu\u011fba G\u00f6cen","raw_affiliation_strings":["Ahmet Erdo\u011fan Vocational School of Health Services, Zonguldak B\u00fclent Ecevit University, \u0130bn-i Sina Campus, 67600 Zonguldak, T\u00fcrkiye"],"raw_orcid":"https://orcid.org/0000-0003-0078-8531","affiliations":[{"raw_affiliation_string":"Ahmet Erdo\u011fan Vocational School of Health Services, Zonguldak B\u00fclent Ecevit University, \u0130bn-i Sina Campus, 67600 Zonguldak, T\u00fcrkiye","institution_ids":["https://openalex.org/I3017902709"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5040017578","display_name":"Sevgi Haman Bayar\u0131","orcid":"https://orcid.org/0000-0001-9265-1414","observed_orcids":["https://orcid.org/0000-0001-9265-1414"]},"institutions":[{"id":"https://openalex.org/I66514158","display_name":"Hacettepe University","ror":"https://ror.org/04kwvgz42","country_code":"TR","type":"education","lineage":["https://openalex.org/I66514158"]}],"countries":["TR"],"is_corresponding":false,"raw_author_name":"Sevgi Haman Bayar\u0131","raw_affiliation_strings":["Department of Physics Engineering, Faculty of Engineering, Hacettepe University, 06800 Ankara, T\u00fcrkiye"],"raw_orcid":"https://orcid.org/0000-0001-9265-1414","affiliations":[{"raw_affiliation_string":"Department of Physics Engineering, Faculty of Engineering, Hacettepe University, 06800 Ankara, T\u00fcrkiye","institution_ids":["https://openalex.org/I66514158"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":2,"corresponding_author_ids":["https://openalex.org/A5075386362"],"corresponding_institution_ids":["https://openalex.org/I3017902709"],"apc_list":{"value":2400,"currency":"CHF","value_usd":2896},"apc_paid":{"value":2400,"currency":"CHF","value_usd":2896},"fwci":0.0,"has_fulltext":false,"cited_by_count":0,"citation_normalized_percentile":{"value":0.69067255,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":null,"biblio":{"volume":"16","issue":"21","first_page":"1349","last_page":"1349"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10956","display_name":"Fullerene Chemistry and Applications","score":0.9843999743461609,"subfield":{"id":"https://openalex.org/subfields/1605","display_name":"Organic Chemistry"},"field":{"id":"https://openalex.org/fields/16","display_name":"Chemistry"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},"topics":[{"id":"https://openalex.org/T10956","display_name":"Fullerene Chemistry and Applications","score":0.9843999743461609,"subfield":{"id":"https://openalex.org/subfields/1605","display_name":"Organic Chemistry"},"field":{"id":"https://openalex.org/fields/16","display_name":"Chemistry"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T10002","display_name":"Advanced Chemical Physics Studies","score":0.012000000104308128,"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"}},{"id":"https://openalex.org/T10612","display_name":"Magnetism in coordination complexes","score":0.00019999999494757503,"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"}}],"keywords":[{"id":"https://openalex.org/keywords/n-c60","display_name":"N@C60","score":0.9990000128746033},{"id":"https://openalex.org/keywords/cage-geometry","display_name":"cage geometry","score":0.6890000104904175},{"id":"https://openalex.org/keywords/molecular-spin-qubits","display_name":"molecular spin qubits","score":0.7699999809265137},{"id":"https://openalex.org/keywords/quantum-sensing","display_name":"quantum sensing","score":0.6869999766349792},{"id":"https://openalex.org/keywords/noncovalent-interactions","display_name":"non-covalent interactions","score":0.8309999704360962},{"id":"https://openalex.org/keywords/interaction-energy","display_name":"interaction energy","score":0.4490000009536743},{"id":"https://openalex.org/keywords/frontier-molecular-orbitals","display_name":"frontier molecular orbitals","score":0.7900000214576721},{"id":"https://openalex.org/keywords/spin-density","display_name":"spin density","score":0.4169999957084656}],"concepts":[{"id":"https://openalex.org/C189394030","wikidata":"https://www.wikidata.org/wiki/Q53860","display_name":"Atomic orbital","level":3,"score":0.5825999975204468},{"id":"https://openalex.org/C41999313","wikidata":"https://www.wikidata.org/wiki/Q489328","display_name":"Molecular physics","level":1,"score":0.5087000131607056},{"id":"https://openalex.org/C139358910","wikidata":"https://www.wikidata.org/wiki/Q725417","display_name":"Molecular orbital","level":3,"score":0.4952000081539154},{"id":"https://openalex.org/C42704618","wikidata":"https://www.wikidata.org/wiki/Q910917","display_name":"Spin (aerodynamics)","level":2,"score":0.49239999055862427},{"id":"https://openalex.org/C2908647359","wikidata":"https://www.wikidata.org/wiki/Q2625603","display_name":"Population","level":2,"score":0.4560000002384186},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.4530999958515167},{"id":"https://openalex.org/C63385615","wikidata":"https://www.wikidata.org/wiki/Q2869600","display_name":"Atoms in molecules","level":3,"score":0.42329999804496765},{"id":"https://openalex.org/C162862793","wikidata":"https://www.wikidata.org/wiki/Q178026","display_name":"Fullerene","level":2,"score":0.41769999265670776},{"id":"https://openalex.org/C84114770","wikidata":"https://www.wikidata.org/wiki/Q46344","display_name":"Quantum","level":2,"score":0.40709999203681946},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.39480000734329224},{"id":"https://openalex.org/C192562407","wikidata":"https://www.wikidata.org/wiki/Q228736","display_name":"Materials science","level":0,"score":0.39340001344680786},{"id":"https://openalex.org/C181966813","wikidata":"https://www.wikidata.org/wiki/Q806352","display_name":"Band gap","level":2,"score":0.36559998989105225},{"id":"https://openalex.org/C26873012","wikidata":"https://www.wikidata.org/wiki/Q214781","display_name":"Condensed matter physics","level":1,"score":0.36149999499320984},{"id":"https://openalex.org/C184779094","wikidata":"https://www.wikidata.org/wiki/Q26383","display_name":"Atomic physics","level":1,"score":0.3603000044822693},{"id":"https://openalex.org/C537208039","wikidata":"https://www.wikidata.org/wiki/Q627","display_name":"Nitrogen","level":2,"score":0.33899998664855957},{"id":"https://openalex.org/C159467904","wikidata":"https://www.wikidata.org/wiki/Q2001702","display_name":"Chemical physics","level":1,"score":0.3352000117301941},{"id":"https://openalex.org/C184720557","wikidata":"https://www.wikidata.org/wiki/Q7825049","display_name":"Topology (electrical circuits)","level":2,"score":0.3215999901294708},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.3160000145435333},{"id":"https://openalex.org/C193547582","wikidata":"https://www.wikidata.org/wiki/Q911331","display_name":"Molecular geometry","level":3,"score":0.3140000104904175},{"id":"https://openalex.org/C137277065","wikidata":"https://www.wikidata.org/wiki/Q2915446","display_name":"Non-covalent interactions","level":4,"score":0.31310001015663147},{"id":"https://openalex.org/C203087015","wikidata":"https://www.wikidata.org/wiki/Q378201","display_name":"Qubit","level":3,"score":0.3012000024318695},{"id":"https://openalex.org/C198179714","wikidata":"https://www.wikidata.org/wiki/Q3075223","display_name":"Electron localization function","level":3,"score":0.29089999198913574},{"id":"https://openalex.org/C22499117","wikidata":"https://www.wikidata.org/wiki/Q2253702","display_name":"Interaction energy","level":3,"score":0.2847000062465668},{"id":"https://openalex.org/C188082385","wikidata":"https://www.wikidata.org/wiki/Q73792","display_name":"Charge (physics)","level":2,"score":0.2833000123500824},{"id":"https://openalex.org/C174038435","wikidata":"https://www.wikidata.org/wiki/Q232431","display_name":"Quantum number","level":2,"score":0.2809000015258789},{"id":"https://openalex.org/C38823869","wikidata":"https://www.wikidata.org/wiki/Q6664649","display_name":"Localized molecular orbitals","level":5,"score":0.273499995470047},{"id":"https://openalex.org/C7214806","wikidata":"https://www.wikidata.org/wiki/Q2957735","display_name":"Mulliken population analysis","level":3,"score":0.26840001344680786},{"id":"https://openalex.org/C111208986","wikidata":"https://www.wikidata.org/wiki/Q901698","display_name":"Distance matrix","level":2,"score":0.26429998874664307},{"id":"https://openalex.org/C86025842","wikidata":"https://www.wikidata.org/wiki/Q5358432","display_name":"Electronic structure","level":2,"score":0.2639999985694885},{"id":"https://openalex.org/C8010536","wikidata":"https://www.wikidata.org/wiki/Q160398","display_name":"Crystallography","level":1,"score":0.26019999384880066},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.25440001487731934},{"id":"https://openalex.org/C155860418","wikidata":"https://www.wikidata.org/wiki/Q863695","display_name":"Bond length","level":3,"score":0.2538999915122986}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.3390/nano16211349","doi":"https://doi.org/10.3390/nano16211349","is_oa":true,"landing_page_url":"https://doi.org/10.3390/nano16211349","pdf_url":null,"source":{"id":"https://openalex.org/S2764646681","display_name":"Nanomaterials","issn_l":"2079-4991","issn":["2079-4991"],"is_oa":true,"is_in_doaj":true,"is_core":true,"listed_in":["cwts-core","doaj","jufo-1","ki-jl-1","norway-1","poland-100","russia-white-list-1","vabb-shw"],"host_organization":"https://openalex.org/P4310310987","host_organization_name":"Multidisciplinary Digital Publishing Institute","host_organization_lineage":["https://openalex.org/P4310310987"],"host_organization_lineage_names":["Multidisciplinary Digital Publishing Institute"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Nanomaterials","raw_type":"journal-article"}],"best_oa_location":{"id":"doi:10.3390/nano16211349","doi":"https://doi.org/10.3390/nano16211349","is_oa":true,"landing_page_url":"https://doi.org/10.3390/nano16211349","pdf_url":null,"source":{"id":"https://openalex.org/S2764646681","display_name":"Nanomaterials","issn_l":"2079-4991","issn":["2079-4991"],"is_oa":true,"is_in_doaj":true,"is_core":true,"listed_in":["cwts-core","doaj","jufo-1","ki-jl-1","norway-1","poland-100","russia-white-list-1","vabb-shw"],"host_organization":"https://openalex.org/P4310310987","host_organization_name":"Multidisciplinary Digital Publishing Institute","host_organization_lineage":["https://openalex.org/P4310310987"],"host_organization_lineage_names":["Multidisciplinary Digital Publishing Institute"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Nanomaterials","raw_type":"journal-article"},"sustainable_development_goals":[],"study_designs":[],"awards":[],"funders":[],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":57,"referenced_works":["https://openalex.org/W11476871","https://openalex.org/W28713913","https://openalex.org/W1608207051","https://openalex.org/W1748443679","https://openalex.org/W1969911550","https://openalex.org/W1971773403","https://openalex.org/W1988091937","https://openalex.org/W1989700142","https://openalex.org/W1997142089","https://openalex.org/W2014832034","https://openalex.org/W2023271753","https://openalex.org/W2029667189","https://openalex.org/W2031262392","https://openalex.org/W2031395940","https://openalex.org/W2033395434","https://openalex.org/W2035655766","https://openalex.org/W2042752787","https://openalex.org/W2050079918","https://openalex.org/W2051797146","https://openalex.org/W2070764332","https://openalex.org/W2071955309","https://openalex.org/W2072012684","https://openalex.org/W2074836128","https://openalex.org/W2090424147","https://openalex.org/W2092157292","https://openalex.org/W2093233570","https://openalex.org/W2093914988","https://openalex.org/W2094642658","https://openalex.org/W2096747776","https://openalex.org/W2104919283","https://openalex.org/W2132525235","https://openalex.org/W2143981217","https://openalex.org/W2148941593","https://openalex.org/W2318593954","https://openalex.org/W2323403662","https://openalex.org/W2323648507","https://openalex.org/W2513762515","https://openalex.org/W2790228854","https://openalex.org/W2999826651","https://openalex.org/W3048306880","https://openalex.org/W3106372570","https://openalex.org/W3110762086","https://openalex.org/W3153856968","https://openalex.org/W4211265508","https://openalex.org/W4280637861","https://openalex.org/W4306194369","https://openalex.org/W4313585329","https://openalex.org/W4387931544","https://openalex.org/W4388166534","https://openalex.org/W4401916766","https://openalex.org/W4402236188","https://openalex.org/W4406749219","https://openalex.org/W4407908102","https://openalex.org/W4412091220","https://openalex.org/W4413376109","https://openalex.org/W7141605297","https://openalex.org/W7167608627"],"related_works":["https://openalex.org/W1584113059","https://openalex.org/W2037103329","https://openalex.org/W7097473549","https://openalex.org/W2513762515","https://openalex.org/W2085344246","https://openalex.org/W4402236188","https://openalex.org/W1561350854","https://openalex.org/W2033395434","https://openalex.org/W1980754406","https://openalex.org/W173910100"],"abstract_inverted_index":{"Endohedral":[0],"nitrogen":[1,15],"fullerenes":[2],"are":[3,77,84,112],"promising":[4],"candidates":[5],"for":[6],"molecular":[7],"spin":[8,16,31,100,177],"qubits":[9],"and":[10,18,24,36,66,80,93,114,147,157,168,190],"quantum":[11,37],"sensing.":[12],"We":[13],"compare":[14],"localization":[17],"N\u00b7\u00b7\u00b7C":[19,131],"contact":[20,159,182],"topology":[21],"in":[22,41,151,184,188],"N@C60":[23,133],"N@C70.":[25],"Baseline":[26],"structural,":[27],"vibrational,":[28],"electronic,":[29],"population,":[30],"density,":[32],"noncovalent":[33],"interaction":[34,48,110],"(NCI),":[35],"theory":[38],"of":[39,98],"atoms":[40],"molecules":[42],"(QTAIM)":[43],"analyses":[44,95],"used":[45],"UB3LYP/6-31G(d).":[46],"Counterpoise-corrected":[47,108],"energies":[49,111],"were":[50],"calculated":[51],"using":[52,64],"UB3LYP-D3(BJ)/def2-TZVP,":[53],"with":[54],"def2-QZVP":[55,119],"checks.":[56],"QTAIM":[57],"sensitivity":[58],"was":[59],"assessed":[60],"at":[61,145],"fixed":[62],"geometries":[63],"UB3LYP/def2-TZVP":[65],"U\u03c9B97X-D/def2-TZVP.":[67],"Encapsulation":[68],"leaves":[69],"both":[70,152],"cages":[71,185],"essentially":[72],"unperturbed:":[73],"selected":[74],"vibrational":[75],"shifts":[76],"\u22640.8":[78],"cm\u22121":[79],"HOMO\u2013LUMO":[81],"gap":[82],"changes":[83,120],"\u22640.007":[85],"eV.":[86],"Frontier":[87],"orbitals":[88],"remain":[89,161],"cage-dominated,":[90],"whereas":[91],"Mulliken":[92],"Hirshfeld":[94],"assign":[96],"94\u201399%":[97],"the":[99,148,164],"population":[101],"to":[102],"nitrogen,":[103],"without":[104],"substantial":[105],"charge":[106],"transfer.":[107],"def2-TZVP":[109,153],"\u22129.09":[113],"\u22128.55":[115],"kcal":[116,124],"mol\u22121,":[117],"respectively;":[118],"each":[121],"by":[122],"<0.05":[123],"mol\u22121.":[125],"NCI/QTAIM":[126],"descriptors":[127,170],"indicate":[128],"weak,":[129],"low-density":[130],"contacts.":[132],"retains":[134],"60":[135],"connections":[136],"across":[137],"all":[138],"three":[139],"tested":[140],"levels;":[141],"N@C70":[142,166],"has":[143],"eight":[144],"baseline":[146],"same":[149],"six":[150],"calculations.":[154],"Thus,":[155],"extensive":[156],"restricted":[158],"networks":[160],"distinct,":[162],"although":[163],"exact":[165],"count":[167],"local":[169],"depend":[171],"on":[172],"computational":[173],"level.":[174],"Predominantly":[175],"nitrogen-centered":[176],"therefore":[178],"accompanies":[179],"different":[180],"surrounding":[181],"topologies":[183],"that":[186],"differ":[187],"size":[189],"shape.":[191]},"counts_by_year":[],"updated_date":"2026-10-27T15:51:10.671819","created_date":"2026-10-26T00:00:00"}