简介：Theequilibriumgeometries,relativestabilities,andelectronicpropertiesofMnAgm(M=Na,Li;n+m≤7)aswellaspureAgn,Nan,Lin(n≤7)clustersaresystematicallyinvestigatedbymeansofthedensityfunctionaltheory.Theoptimizedgeometriesrevealthatfor2≤n≤7,therearesignificantsimilaritiesingeometryamongpureAgn,Nan,andLinclusters,andthetransitionsfromplanartothree-dimensionalconfigurationsoccuratn=7,7,and6,respectively.Incontrast,thefirstthree-dimensional(3D)structuresareobservedatn+m=5forbothNanAgmandLinAgmclusters.Whenn+m≥5,astrikingfeatureisthatthetrigonalbipyramidbecomesthemainsubunitofLinAgm.Furthermore,dramaticodd-evenalternativebehavioursareobtainedinthefragmentationenergies,secondorderdifferenceenergies,highestoccupiedandlowestunoccupiedmolecularorbitalenergygaps,andchemicalhardnessforbothpureanddopedclusters.Theanalyticresultsexhibitthatclusterswithanevenelectronicconfiguration(2,4,6)possesstheweakestchemicalreactivityandmoreenhancedstability.

简介：Thesuppressionoftherecombinationofelectronsandholes(e–h)andtheenhancementofthelightabsorptionofsemiconductorsaretwokeypointstowardefficientphotocatalyticdegradation.Here,wereportafew-layerg-C3N4/α-MoO3nanoneedles(flg-C3N4/α-MoO3NNs)all-solid-stateZ-schememechanismphotocatalystsynthesizedviaatypicalhydrothermalmethodinacontrolledmanner.Therecombinationofthephoto-inducede–hpairscouldbeeffectivelyrestrainedbytheZ-schemepassagewaybetweentheflg-C3N4andα-MoO3NNsinthecomposite,whichcouldalsopromiseahighredoxabilitytodegradepollutants.Anditbecamepossibleforthepreparedphotocatalysttoabsorblightinawiderangeofwavelengths.Thedetailedmechanismwasstudiedbyelectronspin-resonancespectroscopy(ESR).Thelow-dimensionalnanostructureofthetwoconstituents(α-MoO3NNswithone-dimensionalstructureandflg-C3N4withtwo-dimensionalstructure)endowedthecompositewithvarietiesofexcellentphysicochemicalproperties,whichfacilitatedthetransferanddiffusionofthephotoelectronsandincreasedthespecificsurfaceareaandtheactivesites.The10wt%flg-C3N4/α-MoO3NNsshowedthebestphotocatalyticperformancetowardRhBdegradation,therateofwhichwas71.86%,~2.6timeshigherthanthatofα-MoO3NNs.