Citation: CAI Qian, CAI Qiu-Xia, ZHUANG Gui-Lin, ZHONG Xing, WANG Xin-De, LI Xiao-Nian, WANG Jian-Guo. “External Anchoring Sites” for Noble Metal Nanowires on Deprotonated 1,3-Dipolar Cycloaddition Graphene[J]. Acta Physico-Chimica Sinica, ;2014, 30(4): 640-645. doi: 10.3866/PKU.WHXB201402131 shu

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

1.
State Key Laboratory Breeding Base of Green-Chemical Synthesis Technology, College of Chemical Engineering and Materials Science, Zhejiang University of Technology, Hangzhou 310032, P. R. China

Received Date: 20 November 2013
Available Online: 13 February 2014
Fund Project:

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) Pt_n nanowire can form between two neighboring deprotonated pyridine alkyne units of deprotonated 1,3-dipolar cycloaddition graphene, and the Pt_n (n=3-6) nanowire adsorption configurations are more stable than the corresponding Pt_n (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 Pt6 nanowire adsorption composite being semimetallic.
- Deprotonation,
- Pt nanowire,
- Anchoring site,
- Electronic property,
- Semimetallicity
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