“External Anchoring Sites” for Noble Metal Nanowires on Deprotonated 1,3-Dipolar Cycloaddition Graphene

Density functional theory(DFT) calculations were used to study the adsorption of noble metal(Pt) on deprotonated 1,3-dipolar cycloaddition graphene to explore the mechanism of the formation of metal nanowires.The results show that:(1) Pt atoms that adsorb on 1,3-dipolar cycloaddition graphene induce the deprotonation of this 1,3-dipolar cycloaddition graphene and then the configuration changes to a deprotonated 1,3-dipolar cycloaddition graphene;(2) the noble metal anchoring site on the deprotonated 1,3-dipolar cycloaddition graphene is the ortho-carbon of nitrogen in the deprotonated pyridine alkyne,which was further confirmed by the average Bader charge of the ortho-carbon,and the average Bader charge of the ortho-carbon is as high as 1.0e;(3) Ptnnanowire can form between two neighboring deprotonated pyridine alkyne units of deprotonated 1,3-dipolar cycloaddition graphene,and the Ptn(n=3-6) nanowire adsorption configurations are more stable than the corresponding Ptn(n=3-6) cluster adsorption configurations; and(4) the electronic structure analysis of the composite shows that Pt metal adsorption does not essentially change the electronic property of deprotonated 1,3-dipolar cycloaddition graphene.The doped states of the Pt metal result in the Pt6 cluster adsorption composite being metallic while the doped states result in the Pt6nanowire adsorption composite being semimetallic.