Interaction of cesium adatoms with free-standing graphene and graphene-veiled SiO2 surfaces

Weck, Philippe F.; Kim, Eunja; Biedermann, Grant W.

doi:10.1039/C5RA03599F

Title: Interaction of cesium adatoms with free-standing graphene and graphene-veiled SiO₂ surfaces

Journal Article · Tue Apr 21 00:00:00 EDT 2015 · RSC Advances

DOI:https://doi.org/10.1039/C5RA03599F· OSTI ID:1235369

Weck, Philippe F. ^[1]; Kim, Eunja ^[2]; Biedermann, Grant W. ^[1]

Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
Univ. of Nevada, Las Vegas, NV (United States)

In this study, the interaction of Cs adatoms with mono- or bi-layered graphene (MLG and BLG), either free-standing or on a SiO₂ substrate, was investigated using density functional theory. The most stable adsorption sites for Cs are found to be hollow sites on both graphene sheets and graphene-veiled SiO₂(0001). In addition, larger dipole moments are created when a MLG-veiled SiO₂(0001) substrate is used for adsorption of Cs atoms compared to the adsorption on free-standing MLG, due to charge transfer occurring between the MLG and the SiO₂ substrate. For the adsorption of Cs on BLG-veiled SiO₂(0001) substrate, these differences are smoothed out and the binding energies corresponding to different sites are nearly degenerate; smaller dipole moments created by the Cs adatoms on BLG compared to MLG are also predicted.

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Research Organization:: Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)

Sponsoring Organization:: USDOE National Nuclear Security Administration (NNSA)

Grant/Contract Number:: AC04-94AL85000

OSTI ID:: 1235369

Report Number(s):: SAND-2015-1385J; RSCACL; 567230

Journal Information:: RSC Advances, Vol. 5, Issue 48; ISSN 2046-2069

Publisher:: Royal Society of ChemistryCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 2 works

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