> 【答案带解析】（1）基态铜原子的核外未成对电子数目为___________。 （2）依据第2周...
（1）基态铜原子的核外未成对电子数目为___________。（2）依据第2周期元素第一电离能的变化规律，参照右图B、F元素的位置，用小黑点标出C、N、O三种元素的相对位置。（3）NF3可由NH3和F2在Cu催化剂存在下反应直接得到：2NH3+3F2 NF3+3NH4F上述化学方程式中的5种物质所属的晶体类型有___________。（4）BF3与一定量水形成（H2O）2oBF3晶体Q，Q在一定条件下可转化为R:①晶体Q中各种微粒间的强相互作用力包括___________（填序号）．a．离子键
f．范德华力②R中阳离子的空间构型为___________，阴离子的中心原子轨道采用1个2s原子轨道与___________个___________原子轨道杂化。（5）将铜粉加入浓氨水中.再通入氧气，充分反应后溶液呈深盔色（一种铜离子的配位化合物）.该反应的离子方程式为___________。（6）金属铁为体心立方晶胞结构（钾型）.则晶体中的配位数为___________；若晶体的密度为ρg/cm3，铁原子半径为___________cm（用含ρ和NA的代数式表示，不必化简）。 
（3）分子晶体、离子晶体、金属晶体
（4）①bc； ②三角锥形；3；2p
（5）2Cu+8 NH3oH2O+O2=2[Cu（NH3）4]2++4OH-+6H2O
（6）8；×
试题分析：（1）Cu原子核外有29个电子，基态铜原子的核外电子排布式为：1s22s22p63s23p63d104s1，未成对电子数目为1故答案为：1；
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考点分析：
考点1：物质的结构与性质
考点2：元素周期律与元素周期表
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满分5 学习网 . All Rights Reserved.June[Article]；物理化学学报(WuliHuaxueXuebao)；ActaPhys.-Chim.Sin.2012,；doi:10.3866/PKU.WHXB；www.whxb.；Au12M(M=Na,Mg,Al,Si,P,S,；赵高峰*；王银亮；孙建敏；王渊旭；(河南大学计算材料科学研究所,河南开封47500
June[Article]物理化学学报(WuliHuaxueXuebao)ActaPhys.-Chim.Sin.),doi:10.3866/PKU.WHXB1355www.whxb.Au12M(M=Na,Mg,Al,Si,P,S,Cl)团簇的结构、稳定性和电子性质赵高峰*王银亮孙建敏王渊旭(河南大学计算材料科学研究所,河南开封475004)摘要:采用基于密度泛函理论的第一性原理方法系统地研究了Au12M(M=Na,Mg,Al,Si,P,S,Cl)团簇的结构、稳定性和电子性质.对团簇的平均结合能、镶嵌能、垂直离化势、最高占据分子轨道(HOMO)和最低未占据分子轨道(LUMO)的能级差、电荷布居分析、自然键轨道(NBO)进行了计算和讨论.对于Au12M(M=Na,Mg,Al)团簇,它们形成了内含M原子的最稳定的笼状结构.然而对于Au12M(M=Si,P,S,Cl)团簇,它们却形成了以M元素为顶点的稳定锥形结构.在这些团簇中发现Au12S团簇相对是最稳定的,这是由于Au12S团簇形成了稳定的满壳层的电子结构.自然电荷布居分析表明:对于所有的Au12M(M=Na,Mg,Al,Si,P,S,Cl)团簇电荷总是从Au原子转向M原子.自然键轨道和HOMO分析表明Au12M团簇中发生了Au原子的s-d轨道和M原子的p轨道间的杂化现象.关键词:密度泛函理论;团簇;自然电荷布居分析;稳定性;自然键轨道分析O641中图分类号:Geometries,StabilitiesandElectronicPropertiesofAu12M(M=Na,Mg,Al,Si,P,S,Cl)ClustersZHAOGao-Feng*WANGYin-LiangSUNJian-MinWANGYuan-Xu(InstituteofComputationalMaterialsScience,HenanUniversity,Kaifeng475004,HenanProvince,P.R.China)Abstract:Thegeometries,stabilities,andelectronicpropertiesofAu12M(M=Na,Mg,Al,Si,P,S,Cl)clustersweresystematicallyinvestigatedbyusingfirst-principlescalculationsbasedondensityfunctionaltheory(DFT).Foreachcluster,theaveragebindingenergy,theembeddingenergy,theverticalionizationpotential,theenergygapbetweenthehighestoccupiedmolecularorbital(HOMO)andthelowestunoccupiedmolecularorbital(LUMO),thenaturalchargepopulationanalysis,andthenaturalbondorbitalanalysis(NBO)werecalculated.Thelowest-energystructuresofAu12M(M=Na,Mg,Al)clustersarecageswithMencapsulatedinthecenter,whilestructuresofAu12M(M=Si,P,S,Cl)clustersarepyramidalwithMattheapex.TheAu12Scluster,havingthefullclosed-shells,isthemoststable.Furthermore,fromthenaturalpopulationanalysis,itfollowsthatchargestransferfromAutoMinalltheclusters.TheNBOandHOMOanalysesrevealthathybridizationoccursbetweentheAus-dorbitalsandtheMporbitals.KeyWords:DenCNaturalbondorbitalanalysisNaturalcharSReceived:February14,2012;Revised:April5,2012;PublishedonWeb:April6,2012.?Correspondingauthor.Email:zgf@;Tel:+86-378-3881602.TheprojectwassupportedbytheNationalNaturalScienceFoundationofChina()andNaturalScienceFoundationofEducationDepartmentofHenanProvince,China().国家自然科学基金()和河南省教育厅自然科学基金()资助项目?EditorialofficeofActaPhysico-ChimicaSinica1356ActaPhys.-Chim.Sin.2012Vol.281IntroductionDuringthepasttwodecades,coinagemetalclustershavebeenintensivelystudiedbybothexperimentalandtheoreticalmethods.Clusteringoccursduetothefacilehybridizationofcored-electronswithouters-electrons.Goldclustershavebeenofparticularinterest.Recently,Bulusuetal.1reportedevi-denceofhollowcagesofpuremetalatoms.AnovelAu20tetra-hedralstructureidentifiedbyphotoelectronspectroscopycorre-lateswithrelativisticdensityfunctionaltheory(DFT)calcula-tions.2FaandDong3identifiedastabletube-likeAun(n=26-28)clusterwithscalar,relativistic,all-electronDFT.High-lystable“goldenfullerene”Au32andAu42clustershavebeenre-ported,4,5andcore-shellstructureshavebeenverifiedbyrecentstudiesonAu34andAu58clusters.6-8Theexistenceofthesehigh-symmetryclustersisattributedtothemanifestationofau-rophilicity,whichcanfurtherenhancestronggold-goldinter-actions.9Inaddition,relativistic-effect-enhanceds-dhybridiza-tionands-electrondelocalizationmayalsoreflecttheprefer-enceforhigh-symmetrystructures.10-12Dopingofgoldclusterswithimpurityatomsisexpectedtoopenupnewchannelsinwhichonecantailorpropertiesbyvaryingthenatureofthedopantatom.13-15SincePykko16andLi17etal.firstreportedtheexistenceofhighlystableAu12Wviaphotoelectronspectroscopy,aconsiderableamountofexperi-mentalandtheoreticalworkhasbeencarriedoutonAuclus-tersdopedwithotherimpurityatoms.11,18-34Mostofthesestud-ieshavefocusedonAu12dopedwithtransition-metal(TM)at-oms.ThehighIhorOhsymmetryofthelowest-energyAu12TMclustersisattributedtothestrongrelativisticeffect,aurophilicattraction,and18-electronbondingtothe4s,5s,and6sshellsofthecentralheteroatom.16,35Furthermore,Au12TMclustersaremorestablerelativetoicosahedralAu12andAu13cages,asveri-fiedbypreviousexperimental17andtheoretical11results.Itisthusclearthattheground-stategeometriesofAu12TMclustersareicosahedraloroctahedral,thereasonbeingthatTMatomspossessouterselectronshells.Althoughanum-berofstudieshavefocusedonthegeometricstructuresandelectronicpropertiesofAu12TMclusters,therehavebeenrela-tivelyfewstudiesongoldclustersdopedwithnon-transitionelements.24,25,36-42Inthispaper,weperformfirst-principlesstud-iesofsingleatomimpuritieswith3sand3pelectronsinAu12clusters.TheseimpurityatomscomefromthesamerowofthePeriodicTable,thustheirprinciplequantumnumbersremainthesamewhilehavinganincreasingnumberofvalenceelec-trons.WhentheseatomsareembeddedinAu12clusters,howev-er,therearecleardifferencesintheirlowest-energyAu12Mstructures.2ComputationaldetailsAllcomputationswereperformedbyDFTwiththeunre-strictedB3LYPexchange-correlationpotential43-48andtheeffec-tivecorepotentialstandardLanL2DZbasissets.49-51Thestan-dardLanL2DZbasissetsareeffectiveincalculatingnoblemet-alsbecausetheyreducedifficultiesintwo-electronintegralcal-culationscausedbytheheavyatoms.CalculationswereperformedwiththeGaussian03programpackage.52Foreachstationarypointofacluster,thestabilitywasexaminedbycalculatingtheharmonicvibrationalfrequen-cies.Ifanimaginaryfrequencywasfound,arelaxationalongthecoordinatesoftheimaginaryvibrationalmodewascarriedoutuntilatruelocalminimumwasobtained.Therefore,alliso-mersforeachclusterareguaranteedtobethelocalminimum.Inaddition,forthegeometryoptimizationofeachisomer,thespinmultiplicity(SM)wasatleast1,3,and5foreven-electronclusters(Mg,Si,S,)and2,4,and6forodd-electronclusters(Al,P,Cl).IfthetotalenergydecreaseswithincreasingSM,wewoulduseahigherspinstateuntiltheenergyminimumwasfound.Inordertotestthevalidityofthecomputationalmethod,weperformedcalculationsonAu2andAuAldimers.AsillustratedinTable1,ourresultsareingoodagreementwithpreviousex-perimentalandtheoreticaldata.25,53-593Resultsanddiscussion3.1StructuresofclustersWeexaminedaconsiderablenumberoflow-lyingisomersanddeterminedthelowest-energystructuresforAu12M(M=Na,Mg,Al,Si,P,Cl)clustersthatareillustratedinFig.1.Forcomparison,theicosahedralandoctahedracagesforpureAu13clustersarealsoinFig.1.Inordertoexplainthestructuralfea-turesoftheselowest-energystructures,welistthepointgroupsymmetry,thesmallestbondlengthforAu－AuandAu－M,andthespinmultiplicityinTable2.Previousstudiesindicatethattheground-statestructuresofAu12TMclustershaveTMencapsulatedinthecenterofAu12icosahedraloroctahedralcageswithhighIhorOhsymme-try.11,16,17,26,27Inourwork,thelowest-energystructuresofAu12M(M=Na,Mg)clustersaresimilartotheoctahedralstructuresofAu12TMclusters.However,theotherAu12M(M=Al,Si,P,S,Cl)structuresdifferfromtheAu12TMstructures.ThegroundstateoftheAu12Naclusterisanoctahedralstruc-turewiththeNaatomatitscenter,withD3dsymmetry,andaspinmultiplicityof2.TheicosahedralstructurealsohastheNaatomintheAu12however,itsenergyis1.36eVTable1Bondlengths(R),lowestharmonicvibrationalfrequencies(Freq),averagebindingenergies(Eb),andverticalionizationpotentials(VIPs)forthegroundstatesofAu2andAuAldimersDimerMethodR/nmEb/eVVIP/eVFreq/cm-1Aua2B3LYP/LanL2DZ0..43162.2GGA/PW91530.PBE/SDD250.66expt.54-560.2472.299.20±0.21191AuAlB3LYP/LanL2DZa0..01288.6PBE/SDD250..2expt.57-590.23391.67333aourcalculationNo.6ZHAOGao-Fengetal.:Geometries,StabilitiesandElectronicPropertiesofAu12MClusters1357Fig.1Equilibriumgeometriesofthelowest-energystructuresandlow-lyingisomersforpureAu13andAu12M(M=Na,Mg,Al,Si,P,S,Cl)clustersAlltheatomswithoutlabelsareAuatoms.higherthanthegroundstate.Intheoctahedralstructure,theshortestbondlengthsofAu－AuandAu－Naare0.284and0.291nm,respectively,whiletheshortestbondlengthsofAu－AuandAu－Naare0.297and0.283nm,respectively,fortheicosahedralstructure.WhenanMgatomimbedsintheAu12cluster,italsoformsanoctahedralstructurewiththeMginthecenter.However,thesymmetry(Oh)ofAu12Mgishigherthanthat(D3d)ofAu12NabecausealltheAu―AuandAu―Mgbondlengthsarethesame(0.288nm).Thenexthigherenergyiso-merAu12Mg(b)inFig.1hasS4pointgroupsymmetrywithanenergyveryclosetotheground-statestructure(ΔE=0.59eV).Recently,thegeometricandelectronicstructuresofclusterswithacentral3d,4d,and5dtransition-metalatomencapsulat-edinanAu12cagehavebeeninvestigated.11,26Forencapsulated3dand4dtransition-metals,theicosahedralclusterstendtobemorestablethantheiroctahedralisomers.Butfor5dtransition-metals,theoctahedralclusterstendtobemorestablethantheirTable2Geometriesofthelowest-energyisomersofAu12M(M=Na,Mg,Al,Si,P,S,Cl)andAu13clustersClusterAu13Au12NaAu12MgAu12AlAu12SiAu12PAu12SAu12ClSymIhD3dOhD2hCsC4vC1C2RAu－Au/nm0.80.70.0.80.90.272RAu－M/nmSMSymisthepoint-groupsymmetry,SMdenotesspinmultiplicity,andRAu－MandRAu－AurepresenttheshortestAu－MandAu－Aubondlengths,respectively.icosahedralisomers(exceptforAu12W).Theoctahedralstruc-turesofAu12NaandAu12Mgaremorestablethantheiricosahe-dralisomers.Thustheirgroundstatestructuresaresimilartotheclusterswithacentral5dtransition-metal(exceptforAu12W),buttheydifferfromthosewith3d,4dtransition-metalimpurities.InthecaseofAu12Al,theground-statestructurecanbeseenasadeformedoctahedronwithD2hsymmetry.Al-thoughtheAlatomremainsatthecenter,theouterAu12octahe-dralcageundergoesseveredeformation.Thefirstimportantchangeoccursinthelowest-energystruc-tureofAu12Si,wheretheSiatomisnowlocatedatthetopofapyramidformedbytheAuatoms.Thepyramidalstructurepos-sessesCssymmetryandaspinmultiplicityof1.ThefactthattheSiatomisnotencapsulatedintheAu12cageasforAu12NaandAu12Mgmaybeduetothebondingpropertiesandtheorbit-alhybridizationbetweenMandAuatoms.TheoctahedralAu12Siclusterhasanenergythatis1.45eVhigherthanthepy-ramidalisomer.Theground-statestructureofAu12Pisalsoapyramid,howeverithashighersymmetry(C4v)comparedtoAu12Si.TheshortestbondlengthsofAu－PandAu－Auare0.257and0.279nm.AsshowninFig.1,theAu12PclusterismorecompactthanAu12Si,whichmaybeattributedtodifferentAu－SiandAu－Pbondings.Thelowest-energystructureforAu12Sisanirregularflatpyr-amidwithlowsymmetry(C1),withtheSatomatthebottom(Fig.1).ItisthusmoreflatandextendedthanAu12PandAu12Si.ItcanbearguedthatthestructureofAu12Sresultsfromelec-trondelocalizationoveralltheatoms.Surprisingly,aplanarrhombicstructureofAu12Sisalsoobserved,wheretheSatomActaPhys.-Chim.Sin.2012Vol.28Fig.2Averagebindingenergies(Eb)ofground-stateAu12M(M=Na,Mg,Al,Si,P,S,Cl)andAu13clustersoccupiesthecenteroftheplane.However,itsenergyis1.38eVhigherthantheground-statestructure.Finally,wenotethattheAu12Clclusterhasalowest-energystructurethatisbasket-likewiththeClatomattheapex.3.2StabilitiesofclustersTheaveragebindingenergy(Eb)ofagivenclusterisamea-sureofitsthermodynamicstability,whichisdefinedasthedif-ferencebetweentheenergysumofallthefreeatomsconstitut-ingtheclusterandthetotalenergyofthecluster,asgivenby:Eb(Au12M)=[ET(M)+12ET(Au)-ET(Au12M)]/13(1)whereET(M),ET(Au),andET(Au12M)representthetotalener-giesofthelowest-energyM,Au,andAu12M,respectively.AsseenfromFig.2,theEbforthegroundstatesofAu12M(M=Na,Mg,Al,Si,P,S,Cl)clustersarehigherthanthatofthepureAu13cluster.TheAu12Scluster,possessingthelargestEb,isalsofoundtobethemoststableunderstudy.Thisisattributedtotheclosed-shell(18-electronshell-filling)rule,withoneelec-tronfromeachAuatomandsixelectronsfromtheSatom.TofurtherunderstandthestabilitiesofAu12Mclusters,wewilldiscusstheembeddingenergy(Ed)oftheground-statestructure,whichisdefinedas:Ed(Au12M)=ET(M)+ET(Au12)-ET(Au12M)(2)whereET(M),ET(Au12),andET(Au12M)representthetotalener-Fig.3Embeddingenergiesofground-stateAu12M(M=Na,Mg,Al,Si,P,S,Cl)andAu13clustersFig.4HOMO-LUMOenergygapsinground-stateAu12M(M=Na,Mg,Al,Si,P,S,Cl)andAu13clustersgiesofthelowest-energyM,Au12,andAu12Mclusters,respec-tively.AsshowninFig.3,Au12Spossessesthehighestembed-dingenergyamongAu12M(M=Na,Mg,Al,Si,P,S,Cl)clus-ters.Hence,Au12Sshouldbethemoststable.Theenergygapbetweenthehighestoccupiedmolecularor-bitalandthelowestunoccupiedmolecularorbital(HOMO-LUMO)isausefulquantitywhenexaminingthechemicalsta-bilityofclusters.Alargeenergygapcorrelateswithahighbarrierrequiredtoperturbtheelectronicstructure.HOMO-LUMOenergygapsforground-stateAu12M(M=Na,Mg,Al,Si,P,S,Cl)andAu13clustersaredisplayedinFig.4.Thelarg-estenergygap(1.73eV)isforAu12Mg,whichindicatesthatitisthemostchemicallystableoftheseclusters.Meanwhile,Au12Shasthesecondhighestenergygap,andsinceithasthelargestaveragebindingenergyamongtheseclusters,itisbothchemicallyandthermodynamicallystable.Theverticalionizationpotential(VIP)isyetanotherparame-terusedtoassessthechemicalstabilityofsmallclusters,andisgivenby:VIP=ET(Au12M+)-ET(Au12M)(3)whereET(Au12M+)isthetotalenergyoftheionicclustersattheoptimizedneutralgeometry.LargeVIPsindicatehighchemicalstability.AsshowninFig.5,theVIPsofAu12Mg,Au12Si,and5VIPofground-stateAu12M(M=Na,Mg,Al,Si,P,S,Cl)clustersNo.6ZHAOGao-Fengetal.:Geometries,StabilitiesandElectronicPropertiesofAu12MClusters1359Au12SclustersaresurprisinglyhigherthanthoseforAu12Na,Au12Al,Au12P,andAu12Cl.ThistrendmaybeattributedtorecallthatAu12Mg,Au12Si,andAu12Spos-sesselectronsinclosed-shells,whiletheotherfourhaveelec-tronsinopen-shells.ItindicatesthatAu12M(M=Mg,Si,S)clustersarechemicallymorestablethantheotherAu12M(M=Na,Al,P,Cl)clusters.Additionally,theVIPofAu12Sisthelargestinthisseries,whichcanbeexplainedonthebasisofitsfullclosed-shells(18-electronrule).603.3ElectronicpropertiesCharge-transferphenomenaintheAu12Mclusterscanbeob-tainedbynaturalpopulationanalysis.TheatomicchargesoftheMatomsintheground-stateAu12M(M=Na,Mg,Al,Si,P,S,Cl)clustersarelistedinTable3,whereweseethatchargesalwaystransferfromtheAuatomstotheelectron-acceptingMatoms.ThisclearlydiffersfromthatobservedforAu5MandAu6M(M=Na,Mg,Al,Si,P,S,Cl)clusters.24,25Thusanimpor-tantfindingisthatthedirectionofcharge-transferinM-dopedgoldclustersdependsonclustersize.Table3NaturalchargepopulationandtheelectronconfigurationsforMatomsinAu12M(M=Na,Mg,Al,Si,P,S,Cl)clustersthroughnaturalbondorbital(NBO)analysisClusterCharge/eElectronconfigurationAu12Na-1.131Na[core]3s0.343p1.784s0.014p0.01Au12Mg-0.895Mg[core]3s0.403p2.484s0.014p0.01Au12Al-0.444Al[core]3s0.823p2.574s0.014p0.04Au12Si-0.025Si[core]3s1.373p2.644p0.01Au12P-0.290P[core]3s1.733p3.554p0.01Au12S-0.404S[core]3s1.773p4.634p0.01Au12Cl-0.412Cl[core]3s1.893p5.52Fig.6Spatialorientationofthehighestoccupiedmolecularorbitalsoftheground-stateAu12M(M=Na,Mg,Al,Si,P,S,Cl)clustersToexaminehybridizationbetweenM(M=Na,Mg,Al,Si,P,S,Cl)atomsandAuinAu12Mclusters,wepresentinTable3thenaturalelectronconfigurationsobtainedfromnaturalbondorbital(NBO)analysis.ThevalenceelectronconfigurationsofthefreeatomsNa,Mg,Al,Si,P,S,andClare3s1,3s2,3s23p1,3s23p2,3s23p3,3s23p4,and3s23p5,respectively.TheNBOanaly-sisinTable3reflectsthiss-phybridization,whereelectronstransfermainlyfrom3sto3porbitalsintheMatoms.Wealsonotethatelectronstransferfrom6sand5dorbitalsto6porbit-alsintheAuatoms,indicatingsd-phybridization.Sincethe3porbitalgainsmorethanthe3sorbitallosesintheMatoms,itfollowsthatthe6sand5dorbitalsintheAuatomstransferelec-tronstotheM3porbital.Thushybridizationdoesoccurbe-tweentheporbitaloftheMatomandthes-dorbitalsoftheAuatoms.Inordertofurtherunderstandthechemicalbondsinthesesystems,weplotinFig.6thespatialorientationoftheHOMOenergylevelsfortheAu12Mclusters.TheHOMOsshowhybridizationphenomenabetweenporbitalsoftheMat-omsandthes-dorbitalsoftheAuatoms.ThesepicturesareingoodagreementwiththeNBOanalysis.However,thehybrid-izationofAu12MclustersdiffersfromthatinAu12TM,11whichisattributedtotheelectronicpropertiesofthedopantatoms.4SummaryWehavecarriedoutafirst-principlesinvestigationusingDFTtosystematicallystudythegeometriesandelectronicpropertiesofAu12M(M=Na,Mg,Al,Si,P,S,Cl)clusters.TheAu12M(M=Na,Mg,Al)clustersformthelowest-energycagestructureswiththeMatomencapsulatedinthecenter,whileAu12M(M=Si,P,S,Cl)clustersformpyramidswiththeMat-omattheapex.Thelowest-energygeometriesofAu12M(ex-ceptAu12NaandAu12Mgclusters)aredifferentfromthehighsymmetrystructureof3d,4d,and5dtransition-metalsinAu12TMclusters.Thisindicatesthatimpurityatomsplayacriti-calroleindeterminingthestructuresandpropertiesofAu12Mclusters.TheAu12Scluster,havingfullclosed-shellorbitals,notonlypossessesarelativelyhighaveragebindingenergyanddopingenergy,butalsoahighVIPandHOMO-LUMOenergygap.ThusitismorestablethantheotherAu12Mclusters.Final-ly,wenotethatanNBOanalysisrevealsthathybridizationbe-tweenthes-dorbitalsinAuatomsandtheporbitalsoftheMimpuritiesoccursinAu12Mclusters.References(1)Bulusu,S.;Li,X.;Wang,L.S.;Zeng,X.C.Proc.Natl.Acad.Sci.U.S.A.6.(2)Li,J.;Li,X.;Zhai,H.J.;Wang,L.S.Science.(3)Fa,W.;Dong,J.M.J.Chem.Phys.310.(4)Johansson,M.P.;Sundholm,D.;Vaara,J.Angew.Chem.Int.Edit.8.(5)Gao,Y.;Zeng,X.C.J.Am.Chem.Soc.8.(6)Gu,X.;Bulusu,S.;Li,X.;Zeng,X.C.;Li,J.;Gong,X.G.;Wang,L.S.J.Phys.Chem.C8.1360ActaPhys.-Chim.Sin.2012Vol.28(7)Huang,W.;Ji,M.;Dong,C.D.;Gu,X.;Wang,L.M.;Gong,X.G.;Wang,L.S.ACSNano.(8)Dong,C.D.;Gong,X.G.J.Chem.Phys.301.(9)Scherbaum,F.;Grohmann,A.;Huber,B.;Krueger,C.;Schmidbaur,H.Angew.Chem.2.(10)Pyykko,P.Chem.Rev..(11)Wang,S.Y.;Yu,J.Z.;Mizuseki,H.;Sun,Q.;Wang,C.Y.;Kawazoe,Y.Phys.Rev.B413.(12)Hakkinen,H.;Moseler,M.;Kostko,O.;Morgner,N.;Hoffmann,M.A.;Issendorff,B.V.Phys.Rev.Lett401.(13)Yu,Y.J.;Wang,H.Y.;Yang,C.L.;Chen,J.N.ActaPhys.-Chim.Sin..[于永江,王华阳,杨传路,陈建农.物理化学学报,.](14)Qian,H.F.;Barry,E.;Zhu,Y.;Jin,R.C.ActaPhys.-Chim.Sin..(15)Liang,W.H.;Wang,X.L.;Ding,X.C.;Chu,L.Z.;Deng,Z.C.;Fu,G.S.;Wang,Y.L.ActaPhys.-Chim.Sin.5.[梁伟华,王秀丽,丁学成,立志,邓泽超,傅广生,王英龙.物理化学学报,5.](16)Pykko,P.;Runeberg,N.Angew.Chem.4.(17)Li,X.;Kiran,B.;Li,H.;Zhai,H.J.;Wang,L.S.Angew.Chem.Int.Edit.6.(18)Chen,M.X.;Yan,X.H.J.Chem.Phys.305.(19)Heinebrodt,M.;Malinowski,N.;Tast,F.;Branz,W.;Billas,I.M.L.;Martin,T.P.J.Chem.Phys.5.(20)Huang,W.;Wang,L.S.Phys.Rev.Lett.401.(21)Wang,L.M.;Pal,R.;Huang,W.;Zeng,X.C.;Wang,L.S.J.Chem.Phys.306.(22)Ferrighi,L.;Hammer,B.;Madsen,G.K.H.J.Am.Chem.Soc.05.(23)Zhang,M.;He,L.M.;Zhao,L.X.;Feng,X.J.;Luo,Y.H.J.Phys.Chem.C1.(24)Majumder,C.K.;Kandalam,A.K.;Jena,P.Phys.Rev.B2006,74,205437.(25)Zhang,M.;Chen,S.;Deng,Q.M.;He,L.M.;Zhao,L.N.;Luo,Y.H.Eur.Phys.J.D.(26)Long,J.;Qiu,Y.X.;Chen,X.Y.;Wang,S.G.J.Phys.Chem.C46.(27)Zhai,H.J.;Li,J.;Wang,L.S.J.Chem.Phys.9.(28)Gao,Y.;Bulusu,S.;Zeng,X.C.ChemPhysChem5.(29)Li,X.;Kiran,B.;Cui,L.F.;Wang,L.S.Phys.Rev.Lett.2005,95,253401.(30)Yang,A.P.;Fa,W.;Dong,J.M.J.Phys.Chem.A,4031.(31)Sun,Q.;Wang,Q.;Jena,P.;Kawazoe,Y.ACSNano2008,2,341.(32)Wang,L.M.;Bai,J.;Lechtken,A.;Huang,W.;Schooss,D.;Kappes,M.M.;Zeng,X.C.;Wang,L.S.Phys.Rev.B413.(33)Neukermans,S.;Janssens,E.;Tanaka,H.;Silverans,R.E.;Lievens,P.Phys.Rev.Lett.401.(34)Walter,M.;Hakkinen,H.Phys.Chem.Chem.Phys.2006,8,5407.(35)Autschbach,J.;Hess,B.A.;Johansson,M.P.;Neugebauer,J.;Patzschke,M.;Pyykko,P.;Reiher,M.;Sundholm,D.Phys.Chem.Chem.Phys..(36)Zhao,L.X.;Cao,T.T.;Feng,X.J.;Liang,X.;Lei,Y.M.;Luo,Y.H.J.Mol.Struct.-Theochem.(37)Graciela,B.P.;Ignacio,L.G.J.Mol.Struct.-Theochem2002,619,79.(38)Banerjee,A.;Ghanty,T.K.;Chakrabarti,A.;Kamal,C.J.Phys.Chem.C.(39)Chen,D.D.;Kuang,X.Y.;Zhao,Y.R.;Shao,P.;Li,Y.F.Chin.Phys.B601.(40)Li,Y.F.;Kuang,X.Y.;Wang,S.J.J.Phys.Chem.A,11691.(41)Jayasekharan,T.;Ghanty,T.K.J.Phys.Chem.C,8787.(42)Zhao,L.X.;Feng,X.J.;Cao,T.T.;Liang,X.;Luo,Y.H.Chin.Phys.B9.(43)Becke,A.D.J.Chem.Phys.4.(44)Becke,A.D.J.Chem.Phys.7.(45)Becke,A.D.J.Chem.Phys.3.(46)Lee,C.;Yang,W.;Parr,R.G.Phys.Rev.B.(47)Becke,A.D.J.Chem.Phys.8.(48)Kohn,W.;Sham,L.J.Phys.Rev.A3.(49)Hay,P.J.;Wadt,W.R.J.Chem.Phys..(50)Hay,P.J.;Wadt,W.R.J.Chem.Phys..(51)Wadt,W.R.;Hay,P.J.J.Chem.Phys..(52)Frisch,M.J.;Trucks,G.W.;Schlegel,H.B.;etal.Gaussian03,RevisionB.03;GaussianInc.:Pittsburgh,PA,2003.(53)Zhao,G.F.;Zeng,Z.J.Chem.Phys.303.(54)Morse,M.D.Chem.Rev.9.(55)Negishi,Y.;Nakamura,Y.;Nakajima,A.;Kaya,K.J.Chem.Phys.7.(56)Simard,B.;Hackett,P.A.J.Mol.Spectrosc..(57)Gingerich,K.A.;Blue,G.D.J.Chem.Phys..(58)Ho,J.;Ervin,K.;Lineberger,W.J.Chem.Phys.7.(59)Taylor,K.;Pettitte-Hall,C.;Cheshnovsky,O.;Smalley,R.J.Chem.Phys.9.(60)Tomlman,C.A.Chem.Soc.Rev..三亿文库包含各类专业文献、文学作品欣赏、外语学习资料、幼儿教育、小学教育、Au12M 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　Au12M (M=Na, Mg, Al, S... 6页 7下载券 Si和Cl的方程式 2页 1下载...性质稳定。 Si +2F2 == SiF4(气态), Si + 4HF == SiF4 +2 H2, Si ...