Fabrication of nanomaterials

In-situ Characterization

Related simulations
International Collaborations
           Simulation of nano-structure materials
        Materials Studio is one of the most famous softwares to do the simulation in material field. It is the simulation that can mostly guide the real experiment. Via Forcite/Dmol3/ CASTEP, we have discussed properties of various of nanostructures.

Tunable electronic properties of Pt-doped zigzag graphene nanoribbons

        We report a careful study on the electronic properties of 6-ZGNR with Pt doping at different sites using density functional theory, implemented in the CASTEP code.
        We consider five different substitutional sites from the center to the edge of the 6-ZGNR, as denoted in Fig.1. Our computational result indicates the antiferromagnetic (AFM) state is the most favorable for all the structures. So we present the band structure and spin density of the AFM ground state.

Fig.1 Structural model of the 6-ZGNR with Pt atom doping. A, B, C, D and E sites indicate the different substitutional sites

        The band structures of the different sites doped 6-ZGNR are shown in Fig.2. The different doping sites bring remarkable changes into the band structure. Degeneracy of both the conduction bands and the valence bands is broken due to the existence of the Pt atom. When the middle carbon atom is substituted by a Pt atom at site A, B or C, the ribbon is semiconducting. On the other hand, it is metallic when the Pt atom is doped at the D site. When the Pt atom is doped at the edge site E, a half-metallic property is observed. Interestingly, our results exhibit semiconducting, metal and half-metallic transition with Pt doping at different sites.

Fig.2 Band structures and spin density of the 6-ZGNR with Pt doping from A site to E site. Blue represents the spin-up channel, and red denotes the spin-down channel.
Publications: X. H. Hu, J. M. Xu, H. C. Bi, C Sun and L. T. Sun. “Tunable electronic properties of Pt-doped zigzag graphene nanoribbons" 2010 8th International Vacuum Electron Sources Conference and NANOcarbon, 14-16 Oct. 2010 Page(s): 640-641

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