{"id":"https://openalex.org/W2034413964","doi":"https://doi.org/10.1103/physrevb.66.224109","title":"Energetics of transition-metal ions in low-coordination environments","display_name":"Energetics of transition-metal ions in low-coordination environments","publication_year":2002,"publication_date":"2002-12-17","ids":{"openalex":"https://openalex.org/W2034413964","doi":"https://doi.org/10.1103/physrevb.66.224109","mag":"2034413964"},"language":"en","primary_location":{"id":"doi:10.1103/physrevb.66.224109","doi":"https://doi.org/10.1103/physrevb.66.224109","is_oa":false,"landing_page_url":"https://doi.org/10.1103/physrevb.66.224109","pdf_url":null,"source":{"id":"https://openalex.org/S4210174675","display_name":"Physical review. B, Condensed matter","issn_l":"0163-1829","issn":["0163-1829","1095-3795"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["cwts-core","ki-jl-2"],"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","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/A5040989449","display_name":"S. Zapata","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I204465549","display_name":"Washington University in St. Louis","ror":"https://ror.org/01yc7t268","country_code":"US","type":"education","lineage":["https://openalex.org/I204465549"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"S. Zapata","raw_affiliation_strings":["Department of Physics, Washington University, St. Louis, Missouri 63130-4899"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Physics, Washington University, St. Louis, Missouri 63130-4899","institution_ids":["https://openalex.org/I204465549"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5069656520","display_name":"Anders E Carlsson","orcid":"https://orcid.org/0000-0003-2535-8714","observed_orcids":["https://orcid.org/0000-0003-2535-8714"]},"institutions":[{"id":"https://openalex.org/I204465549","display_name":"Washington University in St. Louis","ror":"https://ror.org/01yc7t268","country_code":"US","type":"education","lineage":["https://openalex.org/I204465549"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"A. E. Carlsson","raw_affiliation_strings":["Department of Physics, Washington University, St. Louis, Missouri 63130-4899"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Physics, Washington University, St. Louis, Missouri 63130-4899","institution_ids":["https://openalex.org/I204465549"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":1,"corresponding_author_ids":[],"corresponding_institution_ids":["https://openalex.org/I204465549"],"apc_list":null,"apc_paid":null,"fwci":0.0,"has_fulltext":false,"cited_by_count":2,"citation_normalized_percentile":{"value":0.16158561,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":89,"max":94},"biblio":{"volume":"66","issue":"22","first_page":null,"last_page":null},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10002","display_name":"Advanced Chemical Physics Studies","score":0.9961000084877014,"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"}},"topics":[{"id":"https://openalex.org/T10002","display_name":"Advanced Chemical Physics Studies","score":0.9961000084877014,"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/T12044","display_name":"Advanced Physical and Chemical Molecular Interactions","score":0.0015999999595806003,"subfield":{"id":"https://openalex.org/subfields/1606","display_name":"Physical and Theoretical 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/T10037","display_name":"Physics of Superconductivity and Magnetism","score":0.00039999998989515007,"subfield":{"id":"https://openalex.org/subfields/3104","display_name":"Condensed Matter Physics"},"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/transition-metal-ions","display_name":"transition metal ions","score":0.9359999895095825},{"id":"https://openalex.org/keywords/ligand-field-splitting","display_name":"ligand field splitting","score":0.6890000104904175},{"id":"https://openalex.org/keywords/3d-transition-metals","display_name":"3d transition metals","score":0.6729999780654907},{"id":"https://openalex.org/keywords/ligand-ligand-interactions","display_name":"ligand-ligand interactions","score":0.7730000019073486}],"concepts":[{"id":"https://openalex.org/C145148216","wikidata":"https://www.wikidata.org/wiki/Q36496","display_name":"Ion","level":2,"score":0.6667388081550598},{"id":"https://openalex.org/C57805442","wikidata":"https://www.wikidata.org/wiki/Q898951","display_name":"Ligand field theory","level":3,"score":0.6386411786079407},{"id":"https://openalex.org/C105239961","wikidata":"https://www.wikidata.org/wiki/Q160003","display_name":"Tetrahedron","level":2,"score":0.6114662885665894},{"id":"https://openalex.org/C189394030","wikidata":"https://www.wikidata.org/wiki/Q53860","display_name":"Atomic orbital","level":3,"score":0.5858401656150818},{"id":"https://openalex.org/C2781442258","wikidata":"https://www.wikidata.org/wiki/Q46310","display_name":"Ab initio","level":2,"score":0.579705536365509},{"id":"https://openalex.org/C184779094","wikidata":"https://www.wikidata.org/wiki/Q26383","display_name":"Atomic physics","level":1,"score":0.52970290184021},{"id":"https://openalex.org/C116569031","wikidata":"https://www.wikidata.org/wiki/Q899107","display_name":"Ligand (biochemistry)","level":3,"score":0.5288283228874207},{"id":"https://openalex.org/C106773901","wikidata":"https://www.wikidata.org/wiki/Q19588","display_name":"Transition metal","level":3,"score":0.5063174962997437},{"id":"https://openalex.org/C8010536","wikidata":"https://www.wikidata.org/wiki/Q160398","display_name":"Crystallography","level":1,"score":0.48122525215148926},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.47186845541000366},{"id":"https://openalex.org/C33559828","wikidata":"https://www.wikidata.org/wiki/Q397226","display_name":"Coordination number","level":3,"score":0.4584273099899292},{"id":"https://openalex.org/C97514900","wikidata":"https://www.wikidata.org/wiki/Q719597","display_name":"Energetics","level":2,"score":0.4240681529045105},{"id":"https://openalex.org/C183971685","wikidata":"https://www.wikidata.org/wiki/Q547605","display_name":"Ab initio quantum chemistry methods","level":3,"score":0.42085176706314087},{"id":"https://openalex.org/C37649677","wikidata":"https://www.wikidata.org/wiki/Q53859","display_name":"Open shell","level":2,"score":0.4200802743434906},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.37255269289016724},{"id":"https://openalex.org/C192562407","wikidata":"https://www.wikidata.org/wiki/Q228736","display_name":"Materials science","level":0,"score":0.3669368028640747},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.2433655560016632},{"id":"https://openalex.org/C147120987","wikidata":"https://www.wikidata.org/wiki/Q2225","display_name":"Electron","level":2,"score":0.14627456665039062},{"id":"https://openalex.org/C97355855","wikidata":"https://www.wikidata.org/wiki/Q11473","display_name":"Thermodynamics","level":1,"score":0.09912031888961792},{"id":"https://openalex.org/C62520636","wikidata":"https://www.wikidata.org/wiki/Q944","display_name":"Quantum mechanics","level":1,"score":0.08719208836555481},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.0},{"id":"https://openalex.org/C170493617","wikidata":"https://www.wikidata.org/wiki/Q208467","display_name":"Receptor","level":2,"score":0.0},{"id":"https://openalex.org/C161790260","wikidata":"https://www.wikidata.org/wiki/Q82264","display_name":"Catalysis","level":2,"score":0.0}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.1103/physrevb.66.224109","doi":"https://doi.org/10.1103/physrevb.66.224109","is_oa":false,"landing_page_url":"https://doi.org/10.1103/physrevb.66.224109","pdf_url":null,"source":{"id":"https://openalex.org/S4210174675","display_name":"Physical review. B, Condensed matter","issn_l":"0163-1829","issn":["0163-1829","1095-3795"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["cwts-core","ki-jl-2"],"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/F4320306076","display_name":"National Science Foundation","ror":"https://ror.org/021nxhr62"}],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":20,"referenced_works":["https://openalex.org/W965497677","https://openalex.org/W1800266928","https://openalex.org/W1966182479","https://openalex.org/W1974147735","https://openalex.org/W1984549819","https://openalex.org/W1987366509","https://openalex.org/W1998866028","https://openalex.org/W2005688071","https://openalex.org/W2007395042","https://openalex.org/W2022241048","https://openalex.org/W2030687437","https://openalex.org/W2068617439","https://openalex.org/W2074394302","https://openalex.org/W2079105963","https://openalex.org/W2081675562","https://openalex.org/W2083222334","https://openalex.org/W2086957099","https://openalex.org/W3100804527","https://openalex.org/W3206606417","https://openalex.org/W4238911714"],"related_works":["https://openalex.org/W2077222636","https://openalex.org/W2028253628","https://openalex.org/W2035291499","https://openalex.org/W2295612628","https://openalex.org/W2085769238","https://openalex.org/W1995620991","https://openalex.org/W2115909766","https://openalex.org/W1987739143","https://openalex.org/W2147426439","https://openalex.org/W2949429704"],"abstract_inverted_index":{"The":[0,41,71,161],"energetics":[1,124],"of":[2,5,49,57,98,125,138,149],"the":[3,55,63,69,113,118,122,126,135,139,147,150,154],"interaction":[4,148],"transition-metal":[6,35,140],"ions":[7,36],"with":[8,62,153],"low-coordination,":[9],"non-close-packed":[10],"neighbor":[11],"shells":[12],"are":[13,28,43,79,105,134,163],"studied":[14],"by":[15,45],"ab":[16],"initio":[17],"total-energy":[18],"calculations":[19],"using":[20],"plane-wave":[21],"and":[22,76,143,158,173],"other":[23],"basis":[24],"sets.":[25],"Total":[26],"energies":[27],"calculated":[29],"for":[30,93,171],"small":[31],"clusters":[32,42],"containing":[33],"$3d$":[34],"in":[37,84,108,128],"simple,":[38],"low-coordination":[39],"environments.":[40],"obtained":[44],"placing":[46],"four":[47],"molecules":[48],"${\\mathrm{NH}}_{3},$":[50],"${\\mathrm{H}}_{2}\\mathrm{O},$":[51],"or":[52,60,66],"${\\mathrm{H}}_{2}\\mathrm{S}$":[53],"at":[54],"vertices":[56],"a":[58,88,144,167],"square":[59,75],"tetrahedron,":[61],"N,":[64],"O,":[65],"S":[67],"facing":[68],"ion.":[70],"energy":[72,103],"differences":[73,104],"between":[74],"tetrahedral":[77],"structures":[78],"found":[80,107],"to":[81,115,130,165],"be":[82],"$\\ensuremath{\\approx}1\\mathrm{eV}$":[83],"several":[85],"cases.":[86],"Such":[87],"large":[89],"magnitude":[90],"is":[91],"expected":[92],"open":[94],"d-shell":[95],"systems":[96],"because":[97],"ligand-field-splitting":[99],"effects,":[100],"but":[101],"similar":[102],"also":[106],"closed-shell":[109],"systems.":[110],"We":[111],"use":[112],"results":[114,162],"show":[116],"that":[117],"main":[119],"factors":[120],"determining":[121],"structural":[123],"ions,":[127],"addition":[129],"direct":[131],"ligand-ligand":[132],"interactions,":[133],"ligand-field":[136],"splitting":[137],"d":[141],"shell,":[142],"contribution":[145],"from":[146],"ligand":[151],"orbitals":[152],"transition":[155],"metal":[156],"charge":[157],"$\\mathrm{sp}$":[159],"orbitals.":[160],"used":[164],"parametrize":[166],"classical":[168],"force":[169],"field":[170],"${\\mathrm{Cu}}^{2+}$":[172],"evaluate":[174],"its":[175],"accuracy.":[176]},"counts_by_year":[{"year":2013,"cited_by_count":1}],"updated_date":"2026-09-22T06:50:58.402377","created_date":"2016-06-24T00:00:00"}