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Research Article

Metal intercalation-induced selective adatom mass transport on graphene

Xiaojie Liu1, Cai-Zhuang Wang2( ), Myron Hupalo2, Hai-Qing Lin3, Kai-Ming Ho2, Patricia A. Thiel4, Michael C. Tringides2
Center for Quantum Science and School of PhysicsNortheast Normal UniversityChangchun130117China
Ames Laboratory–U.S. Department of Energyand Department of Physics and AstronomyIowa State UniversityAmesIA50011USA
Beijing Computational Science Research CenterBeijing100084China
Ames Laboratory–U.S. Department of EnergyDepartment of Chemistry and Department of Materials Science and EngineeringIowa State UniversityAmesIA50011USA
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Abstract

Recent experiments indicate that metal intercalation is a very effective method to manipulate the graphene-adatom interaction and control metal nanostructure formation on graphene. A key question is mass transport, i.e., how atoms deposited uniformly on graphene populate different areas depending on the local intercalation. Using first-principles calculations, we show that partially intercalated graphene, with a mixture of intercalated and pristine areas, can induce an alternating electric field because of the spatial variations in electron doping, and thus, an oscillatory electrostatic potential. This alternating field can change normal stochastic adatom diffusion to biased diffusion, leading to selective mass transport and consequent nucleation, on either the intercalated or pristine areas, depending on the charge state of the adatoms.

Keywords

grapheneintercalationelectrostatic potentialselective adsorptionfirst-principle calculation

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The interaction energy between the two adatoms on graphene is defined as Einter(r)=Ea2(r)-2Ea1. Here, Ea2(r) is the adsorption energy of two Eu adatoms on graphene at a separation r, and Ea1 is the adsorption energy of a single Eu adatom. The Ea2(r) and Ea1 are obtained by first-principles DFT calculations using a 10 × 10 graphene supercell with one or two adatoms and periodic boundary conditions. The interaction between Eu-Eu adatoms is attractive at small separations (less than 5.0 Å) but becomes repulsive at the distances larger than 6.0 Åwith maximum repulsion of 0.24 eV.
Nano Research
Volume 9 Issue 5,
May 2016
Pages 1434-1441
DOI: 10.1007/s12274-016-1039-4
Cite this article:
Liu X, Wang C-Z, Hupalo M, et al. Metal intercalation-induced selective adatom mass transport on graphene. Nano Research, 2016, 9(5): 1434-1441. https://doi.org/10.1007/s12274-016-1039-4

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Received: 25 September 2015
Revised: 27 January 2016
Accepted: 03 February 2016
Published: 29 September 2016
© Tsinghua University Press and Springer-Verlag Berlin Heidelberg 2016
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