{"id":"https://openalex.org/W2324030010","doi":"https://doi.org/10.1103/physrevb.86.205320","title":"Nonstoichiometric Mn-doped ZnO magic nanoclusters and their composite structures fromab initiocalculations","display_name":"Nonstoichiometric Mn-doped ZnO magic nanoclusters and their composite structures fromab initiocalculations","publication_year":2012,"publication_date":"2012-11-26","ids":{"openalex":"https://openalex.org/W2324030010","doi":"https://doi.org/10.1103/physrevb.86.205320","mag":"2324030010"},"language":"en","primary_location":{"id":"doi:10.1103/physrevb.86.205320","doi":"https://doi.org/10.1103/physrevb.86.205320","is_oa":false,"landing_page_url":"https://doi.org/10.1103/physrevb.86.205320","pdf_url":null,"source":{"id":"https://openalex.org/S6791298","display_name":"Physical Review B","issn_l":"1098-0121","issn":["1098-0121","1538-4489","1550-235X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["anvur-scientific","cwts-core","vabb-shw"],"host_organization":"https://openalex.org/P4310320261","host_organization_name":"American Physical Society","host_organization_lineage":["https://openalex.org/P4310320261"],"host_organization_lineage_names":["American Physical Society"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Physical Review B","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/A5033578736","display_name":"Sachin P. Nanavati","orcid":"https://orcid.org/0000-0002-5525-4329","observed_orcids":["https://orcid.org/0000-0002-5525-4329"]},"institutions":[{"id":"https://openalex.org/I1331500379","display_name":"Centre for Development of Advanced Computing","ror":"https://ror.org/022abst40","country_code":"IN","type":"facility","lineage":["https://openalex.org/I1331500379","https://openalex.org/I4210121746"]},{"id":"https://openalex.org/I878213199","display_name":"Savitribai Phule Pune University","ror":"https://ror.org/044g6d731","country_code":"IN","type":"education","lineage":["https://openalex.org/I878213199"]}],"countries":["IN"],"is_corresponding":false,"raw_author_name":"Sachin P. Nanavati","raw_affiliation_strings":["Centre for Development of Advanced Computing (C-DAC), Pune University Campus, Pune\u2013411 007, India","Department of Electronic Science, University of Pune, Pune\u2013411 007, India"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Centre for Development of Advanced Computing (C-DAC), Pune University Campus, Pune\u2013411 007, India","institution_ids":["https://openalex.org/I1331500379","https://openalex.org/I878213199"]},{"raw_affiliation_string":"Department of Electronic Science, University of Pune, Pune\u2013411 007, India","institution_ids":["https://openalex.org/I878213199"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5005910609","display_name":"Vijayaraghavan Sundararajan","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I1331500379","display_name":"Centre for Development of Advanced Computing","ror":"https://ror.org/022abst40","country_code":"IN","type":"facility","lineage":["https://openalex.org/I1331500379","https://openalex.org/I4210121746"]},{"id":"https://openalex.org/I878213199","display_name":"Savitribai Phule Pune University","ror":"https://ror.org/044g6d731","country_code":"IN","type":"education","lineage":["https://openalex.org/I878213199"]}],"countries":["IN"],"is_corresponding":false,"raw_author_name":"Vijayaraghavan Sundararajan","raw_affiliation_strings":["Centre for Development of Advanced Computing (C-DAC), Pune University Campus, Pune\u2013411 007, India"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Centre for Development of Advanced Computing (C-DAC), Pune University Campus, Pune\u2013411 007, India","institution_ids":["https://openalex.org/I1331500379","https://openalex.org/I878213199"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5022471722","display_name":"Shailaja R. Mahamuni","orcid":"https://orcid.org/0000-0002-4668-4730","observed_orcids":["https://orcid.org/0000-0002-4668-4730"]},"institutions":[{"id":"https://openalex.org/I878213199","display_name":"Savitribai Phule Pune University","ror":"https://ror.org/044g6d731","country_code":"IN","type":"education","lineage":["https://openalex.org/I878213199"]}],"countries":["IN"],"is_corresponding":false,"raw_author_name":"Shailaja Mahamuni","raw_affiliation_strings":["Department of Physics, University of Pune, Pune\u2013411 007, India"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Physics, University of Pune, Pune\u2013411 007, India","institution_ids":["https://openalex.org/I878213199"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5045597155","display_name":"S. V. Ghaisas","orcid":"https://orcid.org/0000-0002-9962-6219","observed_orcids":["https://orcid.org/0000-0002-9962-6219"]},"institutions":[{"id":"https://openalex.org/I878213199","display_name":"Savitribai Phule Pune University","ror":"https://ror.org/044g6d731","country_code":"IN","type":"education","lineage":["https://openalex.org/I878213199"]}],"countries":["IN"],"is_corresponding":false,"raw_author_name":"S. V. Ghaisas","raw_affiliation_strings":["Department of Electronic Science, University of Pune, Pune\u2013411 007, India"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Electronic Science, University of Pune, Pune\u2013411 007, India","institution_ids":["https://openalex.org/I878213199"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5026321649","display_name":"Vijay Kumar","orcid":"https://orcid.org/0000-0002-5283-5443","observed_orcids":["https://orcid.org/0000-0002-5283-5443"]},"institutions":[{"id":"https://openalex.org/I26604189","display_name":"Shiv Nadar University","ror":"https://ror.org/05aqahr97","country_code":"IN","type":"education","lineage":["https://openalex.org/I26604189"]},{"id":"https://openalex.org/I4210163192","display_name":"Dr Vijay Kumar Foundation","ror":"https://ror.org/052qrf856","country_code":"IN","type":"nonprofit","lineage":["https://openalex.org/I4210163192"]}],"countries":["IN"],"is_corresponding":false,"raw_author_name":"Vijay Kumar","raw_affiliation_strings":["Center for Informatics, School of Natural Sciences, Shiv Nadar University, Chithera, Gautum Budh Nagar\u2013203 207, Uttar Pradesh, India","Dr. Vijay Kumar Foundation, 1969, Sector 4, Gurgaon\u2013122 001, India"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Center for Informatics, School of Natural Sciences, Shiv Nadar University, Chithera, Gautum Budh Nagar\u2013203 207, Uttar Pradesh, India","institution_ids":["https://openalex.org/I26604189"]},{"raw_affiliation_string":"Dr. Vijay Kumar Foundation, 1969, Sector 4, Gurgaon\u2013122 001, India","institution_ids":["https://openalex.org/I4210163192"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":4,"corresponding_author_ids":[],"corresponding_institution_ids":[],"apc_list":{"value":2675,"currency":"USD","value_usd":2675},"apc_paid":null,"fwci":0.3911,"has_fulltext":false,"cited_by_count":4,"citation_normalized_percentile":{"value":0.52253514,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":88,"max":93},"biblio":{"volume":"86","issue":"20","first_page":null,"last_page":null},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10090","display_name":"ZnO doping and properties","score":0.9887999892234802,"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/T10090","display_name":"ZnO doping and properties","score":0.9887999892234802,"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/T10321","display_name":"Quantum Dots Synthesis And Properties","score":0.00430000014603138,"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/T10002","display_name":"Advanced Chemical Physics Studies","score":0.0027000000700354576,"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/zno-nanoclusters","display_name":"ZnO nanoclusters","score":0.9139999747276306},{"id":"https://openalex.org/keywords/mn-doping","display_name":"manganese doping","score":0.777999997138977},{"id":"https://openalex.org/keywords/magic-numbers","display_name":"magic numbers","score":0.5799999833106995},{"id":"https://openalex.org/keywords/nonstoichiometry","display_name":"nonstoichiometry","score":0.9330000281333923},{"id":"https://openalex.org/keywords/magnetic-moment","display_name":"magnetic moment","score":0.5849999785423279},{"id":"https://openalex.org/keywords/high-oxidation-states","display_name":"high oxidation states","score":0.6740000247955322},{"id":"https://openalex.org/keywords/cr-doping","display_name":"Cr doping","score":0.6269999742507935},{"id":"https://openalex.org/keywords/band-gap","display_name":"band gap","score":0.8500000238418579},{"id":"https://openalex.org/keywords/magnetic-nanostructures","display_name":"magnetic nanostructures","score":0.4749999940395355}],"concepts":[{"id":"https://openalex.org/C2778402822","wikidata":"https://www.wikidata.org/wiki/Q22302226","display_name":"Nanoclusters","level":2,"score":0.9709693789482117},{"id":"https://openalex.org/C2781442258","wikidata":"https://www.wikidata.org/wiki/Q46310","display_name":"Ab initio","level":2,"score":0.7084463834762573},{"id":"https://openalex.org/C192562407","wikidata":"https://www.wikidata.org/wiki/Q228736","display_name":"Materials science","level":0,"score":0.6875140070915222},{"id":"https://openalex.org/C57863236","wikidata":"https://www.wikidata.org/wiki/Q1130571","display_name":"Doping","level":2,"score":0.6365208029747009},{"id":"https://openalex.org/C54553102","wikidata":"https://www.wikidata.org/wiki/Q242657","display_name":"Magnetic moment","level":2,"score":0.5474498867988586},{"id":"https://openalex.org/C197162081","wikidata":"https://www.wikidata.org/wiki/Q3294789","display_name":"Magnetism","level":2,"score":0.4985928535461426},{"id":"https://openalex.org/C93282013","wikidata":"https://www.wikidata.org/wiki/Q420754","display_name":"Binding energy","level":2,"score":0.4773195683956146},{"id":"https://openalex.org/C8010536","wikidata":"https://www.wikidata.org/wiki/Q160398","display_name":"Crystallography","level":1,"score":0.47517555952072144},{"id":"https://openalex.org/C168900304","wikidata":"https://www.wikidata.org/wiki/Q171407","display_name":"Valence (chemistry)","level":2,"score":0.47033390402793884},{"id":"https://openalex.org/C183971685","wikidata":"https://www.wikidata.org/wiki/Q547605","display_name":"Ab initio quantum chemistry methods","level":3,"score":0.45715612173080444},{"id":"https://openalex.org/C26873012","wikidata":"https://www.wikidata.org/wiki/Q214781","display_name":"Condensed matter physics","level":1,"score":0.3681137263774872},{"id":"https://openalex.org/C171250308","wikidata":"https://www.wikidata.org/wiki/Q11468","display_name":"Nanotechnology","level":1,"score":0.30990737676620483},{"id":"https://openalex.org/C184779094","wikidata":"https://www.wikidata.org/wiki/Q26383","display_name":"Atomic physics","level":1,"score":0.23775526881217957},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.15509933233261108},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.14443698525428772},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.10475072264671326},{"id":"https://openalex.org/C49040817","wikidata":"https://www.wikidata.org/wiki/Q193091","display_name":"Optoelectronics","level":1,"score":0.0},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.0}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.1103/physrevb.86.205320","doi":"https://doi.org/10.1103/physrevb.86.205320","is_oa":false,"landing_page_url":"https://doi.org/10.1103/physrevb.86.205320","pdf_url":null,"source":{"id":"https://openalex.org/S6791298","display_name":"Physical Review B","issn_l":"1098-0121","issn":["1098-0121","1538-4489","1550-235X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["anvur-scientific","cwts-core","vabb-shw"],"host_organization":"https://openalex.org/P4310320261","host_organization_name":"American Physical Society","host_organization_lineage":["https://openalex.org/P4310320261"],"host_organization_lineage_names":["American Physical Society"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Physical Review B","raw_type":"journal-article"}],"best_oa_location":null,"sustainable_development_goals":[],"study_designs":[],"awards":[],"funders":[{"id":"https://openalex.org/F4320318019","display_name":"Asian Office of Aerospace Research and Development","ror":"https://ror.org/04krhg278"}],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":26,"referenced_works":["https://openalex.org/W1967392716","https://openalex.org/W1968712005","https://openalex.org/W1969207830","https://openalex.org/W1969414218","https://openalex.org/W1970127494","https://openalex.org/W1979544533","https://openalex.org/W1981368803","https://openalex.org/W1986267857","https://openalex.org/W1995313146","https://openalex.org/W2003183212","https://openalex.org/W2008505855","https://openalex.org/W2015762944","https://openalex.org/W2026850602","https://openalex.org/W2033966708","https://openalex.org/W2042137453","https://openalex.org/W2043076634","https://openalex.org/W2059371403","https://openalex.org/W2070997973","https://openalex.org/W2086159342","https://openalex.org/W2097634988","https://openalex.org/W2120105133","https://openalex.org/W2149610858","https://openalex.org/W2150746693","https://openalex.org/W2329146682","https://openalex.org/W2334534108","https://openalex.org/W2951400965"],"related_works":["https://openalex.org/W2080773691","https://openalex.org/W2008505855","https://openalex.org/W1969414218","https://openalex.org/W2149993487","https://openalex.org/W2047865095","https://openalex.org/W2065620483","https://openalex.org/W2094194249","https://openalex.org/W3087258218","https://openalex.org/W2951400965","https://openalex.org/W2318257547"],"abstract_inverted_index":{"Undoped":[0],"cages":[1],"of":[2,93,117,129],"(ZnO)${}_{n}$":[3,63],"nanoclusters":[4,29,45],"are":[5],"magic":[6,38],"with":[7,14,39,82,104],"$n$":[8,32],"$=$":[9,33,58,65,89],"12":[10,66],"and":[11,27,35,67,111,131],"34.":[12],"However":[13],"Mn":[15,70,94],"doping,":[16],"our":[17],"ab":[18],"initio":[19],"calculations":[20],"show":[21],"that":[22],"O":[23],"rich,":[24],"nonstoichiometric":[25],"Zn${}_{12}$MnO${}_{15}$":[26],"Zn${}_{34}$MnO${}_{37}$":[28],"obtained":[30],"from":[31],"13":[34],"35,":[36],"become":[37],"1${\\ensuremath{\\mu}}_{B}$":[40],"magnetic":[41],"moment.":[42],"The":[43],"Mn-doped":[44,139],"can":[46,72],"also":[47,133],"be":[48],"viewed":[49],"as":[50],"composite":[51],"structures":[52],"where":[53],"a":[54,75,99,105],"MnO${}_{x}$":[55],"species":[56],"($x$":[57],"1--4)":[59],"is":[60],"attached":[61],"to":[62,98,125],"($n$":[64],"34)":[68],"cages.":[69],"atoms":[71],"exist":[73],"in":[74,79,138],"high":[76],"oxidation":[77],"state":[78],"these":[80],"nanoclusters,":[81],"the":[83],"highest":[84,107],"binding":[85],"energy":[86],"for":[87],"$x$":[88],"3.":[90],"Further":[91],"replacement":[92],"by":[95],"Cr":[96],"leads":[97],"neutral,":[100],"nonmagnetic":[101],"Zn${}_{12}$CrO${}_{15}$":[102],"nanocluster":[103],"large":[106],"occupied":[108],"molecular":[109,114],"orbital":[110,115],"lowest":[112],"unoccupied":[113],"gap":[116],"2.24":[118],"eV.":[119],"These":[120],"results":[121],"provide":[122],"new":[123],"ground":[124],"understand":[126],"doped":[127],"nanostructures":[128],"ZnO":[130,140],"may":[132],"shed":[134],"light":[135],"on":[136],"magnetism":[137],"thin":[141],"films.":[142]},"counts_by_year":[{"year":2020,"cited_by_count":1},{"year":2015,"cited_by_count":1},{"year":2014,"cited_by_count":1},{"year":2013,"cited_by_count":1}],"updated_date":"2026-11-06T12:05:46.655746","created_date":"2016-06-24T00:00:00"}