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.

Electronic Properties of Gold-doped Graphene Nanoribbons

      We present the electronic properties of gold doped graphene nanoribbons using first-principles calculations based on DMol3 package. Electronic band structures of Au-doped 14-aGNRs and effects of Au atoms doped in zGNRs on the electronic band structures were also investigated.

Fig.1. Schematics of inequivalent substitutional sites on (a) 14-aGNRs and (b) 8-zGNRs. Carbon atoms at the edge are passivated by hydrogen atoms indicated in gray. The band structures of Au-doped 14-aGNRs at site (A) and site (F) are shown in (c) and (d). For 8-zGNRs, the band structures of Au doped at site (A) and site (D) are shown in (e) and (f), α- and β- spins are represented by blue and red  lines, respectively.


Fig.2. Variation of band gaps of Au-doped aGNRs (a) and zGNRs (b) as a function of width. Blue square and red circle in (b) represent α-spin and β-spin, respectively.

Publications: J.M. Xu, X.H. Hu, J. Sun, K.B. Yin, S.Y. Lei, 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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