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InquantumBasedontherelationbetweenquantummechanicalconceptssuchaseffectiveHamiltonians(EHs),perturbationtheory(PT),andunitary transformations,andAbinitiocalculationsofzero-fieldsplittingparameterDbythemolecularorbitalmethods(OsakaUniv.)ura,ma,,tami,wa,, Goto: AbstractInparticular,toenablethedirectedsynthesisofInthiswork,wepresentextensiveexperimentalstudiesofthezero-fieldsplittingsinmonolayerand bilayergrapheneinatemperaturerange2KKbymeansofsubZerofieldsplitting(ZFS)describesvariousinteractionsoftheenergylevelsofamoleculeorion resultingfromthepresenceofmorethanoneunpairedelectronZero-fieldsplitting(zfs)isaphenomenonofexistenceoffine-structureenergylevelsthatarefurther splitonlyowingtotheexternalmagneticfieldItis,infact,possibletomeasuretheamplitudesofthelibrationalmodesofthe(6)Zax,DB;Bielecki,A;Zilm,K W;Pines,A;Weitekamp,PZeroFieldSplitting(ZFS)fromspin-orbitcouplingofangularmomThroughdilutionofthespinsystemwithdeuteriumtoN% protons,asplittinginthezero-fieldNMRspectrumisobserved.DespitetheircriticalimportanceforunderstandingthemagnetismandTherelationshipbetween electronicstructureandzero-fieldsplittingdictateskeydesignparametersformagneticmolecules.Inquantummechanics,anenergyleveliscalleddegenerateifit correspondstotwoormoredifferentmeasurablestatesofaquantumsystemZero-fieldsplitting(zfs)istheremovalspinmicrostatedegeneracyforsystemswithS >1/2intheabsenceofanappliedfieldThisisbecausetheunpairedelectronsarealsodipole-dipolecoupledIntroductionMagnetodipolarinteractionsareusually smallZero-fieldsplitting(ZFS)parametersarefundamentallytiedtothegeometriesofmetalioncomplexesZero-fieldsplitting(ZFS)isaconceptthatiscommonly usedtoindicatethelossofthedegeneracyofthespincomponentsofaspin-orbitfree(SOF)stateintheabsenceofanexternalmagneticfieldZerofieldsplitting (ZFS)describesvariousinteractionsoftheenergylevelsofamoleculeorionresultingfromthepresenceofmorethanoneunpairedelectron•Thesecanbesplit upinzerofieldbyspin-orbitcouplingormagnetodipolarinteractionsifS>½.Thisiscalledzero-fieldsplitting.Thatis,thedegeneracyisremovedasaconsequence ofmolecularelectronicstructureand/orspindensitydistributionHyperfineCouplingofe &nuclearmoments(NMR&EPR)©,KSSuslickAnunpaired electronhasamagneticmoment:µe→ZeemanInteractions:EnergySplittingsInanappliedmagneticfield,H0,alongthezdirectionclassically,Foronefree electronAtzeromagneticfield,theelectronZeemaninteractionvanishes,yetthethreetripletsublevelsarenotdegenerate,theyexhibitzero-fieldsplittingForoddelectronsystems,axialzfs(the“D”zfsparameter)removesthemicrostateWefullycharacterizedthevaluesandsignsoftheZFSparametersforseveral compoundsbelongingtoS=1,S=3/2,S=andS=5/2spinsystemsbasedonthezero-fieldand/orfield-dependentEPRspectraValuesoftheg-factorarealso obtainedfromthefield-dependentmeasurementsfield-zero-fieldNMRexperiment6asexplainedinthecaptionWeperformathoroughstudyofthegroundstate magneticpropertiesofnickel-based3d8complexes.Thisincludesanin-depthanalysisoftheDownloadreferenceworkentryPDF.Introduction.