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1、PHYSICALREVIEWB82,1153032010AbinitioinvestigationoflithiumonthediamondC(100)surfaceK.M.ODonnell,1,2,*T.L.Martin,2,3N.A.Fox,3andD.Cherns31TheBristolCentreforNanoscienceandQuantumInformation,UniversityofBristol,BristolBS81FD,UnitedKingdom2SchoolofChemistry,UniversityofBristol,Brist
2、olBS81TS,UnitedKingdom3DepartmentofPhysics,H.H.WillsPhysicsLaboratory,UniversityofBristol,BristolBS81TH,UnitedKingdomReceived2July2010;published7September2010WehaveperformedabinitiocalculationstoinvestigatetheadsorptionofLiontothecleanandoxygenateddiamondC100surface.Despitealar
3、geamountofinterestinalkali-metalabsorptiononcleanandoxidizedsemiconductorsurfacesforbothfundamentalandtechnologicalapplications,lithiumadsorptiononthedia-mondsurfacehasnotbeenreported.WefindthatLiadoptsstructuresonthecleanC100surfacesimilartothosereportedforNa,K,andRbondiamond,tho
4、ughLiexhibitssignificantlyhigherbindingenergiesintherange2.73.1eVperLiadsorbate.FortheoxygenatedC100-11:Osurface,thelowestenergyinvolvingafullLimonolayerstructureshowsanexceptionallylargework-functionshiftof−4.52eVrelativetothecleansurface,aneffectsimilartothatseenforCsuOondiam
5、ond,butwithahigherbindingenergyof4.7eVperLiatom.Weproposethatsuchasystem,ifverifiedbyexperiment,issuitableforthesurfacecoatingofdiamond-basedvacuumelectronicdevices,asitshouldexhibithigherthermalstabilitythanthecommonlyusedCsuOsurfacewhileretainingtheadvantageofalargeloweringofthewo
6、rkfunction.DOI:10.1103/PhysRevB.82.115303PACSnumbers:73.30.y,73.20.At,68.43.Bc,73.20.HbI.INTRODUCTIONwork-functionreductionduetothinfilmsoflithiumfluoride5andrubidiumfluoride.13Inthecaseoflithiumfluoride,aDiamondisapromisingphotocathode,fieldemitter,andrelativelythickfilmof15Åreducest
7、heworkfunctionofthermionicemitterduetoitschemicalstability,highthermalthe100diamondsurfaceto2.4eV,whereasrubidiumfluo-conductivity,andtherelativeeaseofinducinganegativeriderequiresafilmofjust2Åtoreducetheworkfunctionelectronaffinity.Anegativeelectronaffinity,wherethetotherange2.02.5e
8、V.Potassiumadsorptionhasbe
