脱质子化1，3环加成石墨烯外在固定位上的贵金属纳米线

doi:10.3866/PKU.WHXB201402131

Abstract

Abstract:

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.

Key words: Deprotonation, Pt nanowire, Anchoring site, Electronic property, Semimetallicity

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 Phys. -Chim. Sin. 2014, 30(4), 640-645. doi: 10.3866/PKU.WHXB201402131

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

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