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

• THEORETICAL AND COMPUTATIONAL CHEMISTRY • Previous Articles     Next Articles

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

CAI Qian, CAI Qiu-Xia, ZHUANG Gui-Lin, ZHONG Xing, WANG Xin-De, LI Xiao-Nian, WANG Jian-Guo   

  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:2013-11-20 Revised:2014-01-25 Published:2014-03-31
  • Contact: WANG Jian-Guo E-mail:jgw@zjut.edu.cn
  • Supported by:

    The project was supported by the National Key Basic Research Program of China (973) (2013CB733501), National Natural Science Foundation of China (21176221, 21136001, 21101137, 21306169), Natural Science Foundation of Zhejiang Province, China (ZJNSF-R4110345), and New Century Excellent Talents in University, China (NCET-10-0979).

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) Ptn nanowire 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 Pt6 nanowire adsorption composite being semimetallic.

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

MSC2000: 

  • O641