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1)ZhangXY*,XvWX,DaiJP,LiuYJ,RoleofEmbedded3dTransitionMetalAtomsontheElectronicandMagneticPropertiesofDefectiveBilayerGraphene,Carbon,118,376-383(2017).
2)ZhangXY*,Bao,Z.J.;Liu,Y.J.;TheoreticalExplorationontheElectronicandMagneticPropertiesof(FeCp)n-(n=1,2)LigandsFunctionalizedGraphene,RSCAdv.,7,18068–18074(2017).
3)ZhangXY*,ZhaoXL,LiuYJ,AbInitioStudyofStructural,Electronic,andMagneticPropertiesofTransitionMetalAtomsIntercalatedAA-StackedBilayerGraphene.JPhys.Chem.C,120,22710-22717(2016).
4)ZhangXY*,LiuYJ,TunableElectronicandMagneticPropertiesofTransitionMetal-CyclopentadieneSandwichMoleculeWiresFunctionalizedNarrowSingleWallCarbonNanotubes,JPhys.Chem.C,120,19812-19820(2016).
5)ZhangXY*,BianYJ,SunWK,HuT,LiuYJ,Electronicandmagneticpropertiesregulationoffinitetoinfinitehalfsandwichorgano-transition-metal-complexesfunctionalizedgraphene.RscAdvances,6,97953-97960(2016).
6)YaoXY,ZhangXY*,YeXS,WangJL,Structureandelectronicpropertiesofbilayergraphenefunctionalizedwithhalf-sandwichedtransitionmetal-cyclopentadienylcomplexes.Phys.Chem.Chem.Phys.18,22390-22398(2016).
7)WangL,ZhangXY,HelenLW,YanF,DingF,“Mechanismofboronandnitrogeninsitudopingduringgraphenechemicalvapordepositiongrowth”CARBON,98,633-637(2016).
8)ZhangXY*,XuZW,YuanQH,JohnX,DingF,Thefavourablelargemisorientationanglegrainboundariesingraphene.Nanoscale,7,20082-20088(2015).
9)Tang,SJ,WangHM,WangHS,SunQJ,ZhangXY,CongCX,XieH,etal.“Silane-catalysedfastgrowthoflargesingle-crystallinegrapheneonhexagonalboronnitride”Naturecommunications,6,6499(2015).
10)YaoXJ,ZhangXY*,“Thebondingcharacteristics,electronicandmagneticpropertiesoforganometallicsandwichclustersandnanowires”InternationalJournalofQuantumChemistry,115,607-617(2015).
11)ZhangXY,XvZX,Yuan,QH,XinJ,DingF,“Thefavourablelargemisorientationanglegrainboundariesingraphene”Nanoscale,7,20082-20088(2014).
12)ZhangXY,XinJ,DingF,“Self-AssemblyofCarbonAtomsonTransitionMetalSurfaces-ChemicalVaporDepositionGrowthMechanismofGraphene”,AdvancedMaterials,(2014,acceptedDOI:10.1002/adma.201305922).
13)ZhangXY,WangLu,XinJ,Yakobson,B.I.,DingF,“RoleofHydrogeninGrapheneChemicalVaporDeposition(CVD)GrowthonCopperSurface”,J.Am.Chem.Soc.,136,3040(2014).
14)ZhangXY,CaoMY,LiuL,LiuYJ,‘TunableElectronicandMagneticPropertiesofBoron/Nitrogen-DopedBzTMCp*TMBz/CpTMCp*TMCpClustersandOne-DimensionalInfiniteMolecularWires’J.Phys.Chem.C,118,11620–11627(2014).
15)LiuL;Gao,JF,ZhangXY,Yan,TY,DingF,“Vacancyinter-layermigrationinmulti-layeredgraphene”Nanoscale,6,5729-5734(2014).
16)ZhangXY,XinJ,DingF,“Theedgeofgraphene”,Nanoscale,5,2556-2569(2013).
17)WangL,ZhangXY,HelenLW,YanF,DingF,“FormationandHealingofVacanciesinGrapheneChemicalVaporDeposition(CVD)Growth,”J.Am.Chem.Soc.,135,4476–4482(2013).
18)ZhangXY,YuanQH,ShuHB,DingF,“MechanismsofGrapheneChemicalVaporDeposition(CVD)Growth”,abookchapterpublishedbyJohnWiley&Sons(publishedonline:9AUG2013).
19)MaT,RenW,ZhangXY,DingF,GaoY,“EdgeStructure-DependentGrapheneChemicalVaporDeposition(CVD)GrowthandEtching”PNAS,110,20386(2013).
20)ZhangXY,XinJ,LiH,DingF,“HowtheOrientationofGrapheneisDeterminedduringChemicalVaporDepositionGrowth”,J.Phys.Chem.Lett.,3,2822–2827(2012).
21)ZhangXY,HanJ,LiuYH,WangJL,“Structural,Electronic,andMagneticPropertiesofOne-DimensionalOrganicBimetal-NaphthaleneSandwichNanowires”J.Phys.Chem.C.,116,5414-5419(2012).
22)ZhangXY,ZhangT,LiuYH.“Structural,ElectronicandMagneticPropertiesofBimetallicSandwichBzVBzTMBzClustersandTheirInfiniteMolecularWires[BzVBzTM]∞.”CheM.,2,27-34(2012).
23)ZhangXY,WangJL,Yang,SW,“AbInitioStudyonOne-DimensionalHalf-MetallicFerromagnets:MixedTransition-metalSandwichNanowires”,J.Phys.Chem.C.,115,2948-2953(2011).
24)ZhangXY,WangJL,“AbInitioStudyofBondCharacteristicsandMagneticPropertiesMixed-SandwichVnBzmCpkClusters”,J.Phys.Chem.A,114,2319-2323(2010).
25)ZhangXY,WangJL,GaoY,ZengXC,“AbInitioStudyofStructuralandMagneticPropertiesofTMn(ferrocene)n+1SandwichClustersandNanowires(n=∞)”,ACSNano,3,537-545(2009).
26)ZhangXY,Ng,M-FaiWang,YBWangJL,Yang,SW,“TheoreticalStudiesonStructural,MagneticandSpintronicCharacteristicsofSandwichedEunCOTn+1(n=1–4)clusters”,ACSNano,3,2515-2522(2009).
27)ZhangXY,WangJL,ZengXC,“AbInitioStudyofStructural,ElectronicandMagneticPropertiesofVn(C60)mComplexes”,J.Phys.Chem.A,113,5406-5413(2009).
28)ZhangXY,WangJL,“Structural,Electronic,andMagneticPropertiesofCon(benzene)mComplexes”,J.Phys.Chem.A,112,296-304(2008).