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Title: Interaction of cesium adatoms with free-standing graphene and graphene-veiled SiO 2 surfaces

In this study, the interaction of Cs adatoms with mono- or bi-layered graphene (MLG and BLG), either free-standing or on a SiO 2 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 SiO 2(0001). In addition, larger dipole moments are created when a MLG-veiled SiO 2(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 SiO 2 substrate. For the adsorption of Cs on BLG-veiled SiO 2(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.
Authors:
 [1] ;  [2] ;  [1]
  1. Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
  2. Univ. of Nevada, Las Vegas, NV (United States)
Publication Date:
Report Number(s):
SAND-2015-1385J
Journal ID: ISSN 2046-2069; RSCACL; 567230
Grant/Contract Number:
AC04-94AL85000
Type:
Accepted Manuscript
Journal Name:
RSC Advances
Additional Journal Information:
Journal Volume: 5; Journal Issue: 48; Journal ID: ISSN 2046-2069
Publisher:
Royal Society of Chemistry
Research Org:
Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
Sponsoring Org:
USDOE National Nuclear Security Administration (NNSA)
Country of Publication:
United States
Language:
English
Subject:
74 ATOMIC AND MOLECULAR PHYSICS; 77 NANOSCIENCE AND NANOTECHNOLOGY
OSTI Identifier:
1235369

Weck, Philippe F., Kim, Eunja, and Biedermann, Grant W.. Interaction of cesium adatoms with free-standing graphene and graphene-veiled SiO2 surfaces. United States: N. p., Web. doi:10.1039/C5RA03599F.
Weck, Philippe F., Kim, Eunja, & Biedermann, Grant W.. Interaction of cesium adatoms with free-standing graphene and graphene-veiled SiO2 surfaces. United States. doi:10.1039/C5RA03599F.
Weck, Philippe F., Kim, Eunja, and Biedermann, Grant W.. 2015. "Interaction of cesium adatoms with free-standing graphene and graphene-veiled SiO2 surfaces". United States. doi:10.1039/C5RA03599F. https://www.osti.gov/servlets/purl/1235369.
@article{osti_1235369,
title = {Interaction of cesium adatoms with free-standing graphene and graphene-veiled SiO2 surfaces},
author = {Weck, Philippe F. and Kim, Eunja and Biedermann, Grant W.},
abstractNote = {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.},
doi = {10.1039/C5RA03599F},
journal = {RSC Advances},
number = 48,
volume = 5,
place = {United States},
year = {2015},
month = {4}
}