The electric field gradient as a signature of the binding and the local structure of adatoms on graphene

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abstract

We examined the interaction between adatoms and graphene for Ag, Cd, In and Hg by density functional theory. We establish a relation between the binding energy and the electric-field gradient tensor (EFG) for each atom, which indicates that hyperfine interactions can be used to probe the binding and stability of adatoms on graphene. The EFG is also shown to be a fingerprint for the local configuration, even at the sub-Angstrom scale. This work demonstrates how suitable hyperfine methods, such as perturbed angular correlation spectroscopy, can be used to experimentally unravel details of atomic adsorption on graphene, and by extension on two-dimensional materials in general.

keywords

ATOMS

subject category

Materials Science, Multidisciplinary; Physics, Applied

authors

Fenta, AS; Amorim, CO; Goncalves, JN; Fortunato, N; Barbosa, MB; Cottenier, S; Correia, JG; Pereira, LMC; Amaral, VS

our authors

foto Abel Eduardo Silva Fenta

Abel Eduardo Silva Fenta

Collaborator
foto Carlos Amorim

Carlos Amorim

Assistant Researcher
foto João Nuno Santos Gonçalves

João Nuno Santos Gonçalves

Junior Researcher
foto Vitor Brás Sequeira Amaral

Vitor Brás Sequeira Amaral

Full professor

Groups

G2 - Photonic, Electronic and Magnetic Materials
G6 - Virtual Materials and Artificial Intelligence

Projects

Material’s Research with Radioactive Isotopes and Nuclear Techniques at ISOLDE-CERN (InvMat @ ISOLDE)

CICECO - Aveiro Institute of Materials (UIDB/50011/2020)

CICECO - Aveiro Institute of Materials (UIDP/50011/2020)

CICECO - Aveiro Institute of Materials (UID/CTM/50011/2013)

acknowledgements

This work was funded by the Portuguese Foundation for Science and Technology (FCT) (CERN-FIS-NUC-0004-2015, CERN-FIS-PAR-0005-2017, CERN/FIS-TEC/0003/2019, SFRH/BPD/82059/2011, SFRH/BD/93336/2013 and SFRH/BD/84743/2012), by CICECO-Aveiro Institute of Materials (UIDB/50011/2020 and UIDP/50011/2020)-FCT Ref. (UID/CTM/50011/2013), by the Scientific Research Flanders (G.0983.15) and the KU Leuven BOF (CREA/14/013 and STRT/14/002).

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Publication Details

type
Journal Article
year
2021
journal
APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING
volume
127
article number
573
publisher
SPRINGER HEIDELBERG
issn
0947-8396
isbn
1432-0630
issue
8
digital object identifier
10.1007/s00339-021-04722-3
web of science article identifier
WOS:000669216300002

Journal Metrics (JCR 2019)

Journal Impact Factor
1.81
Journal Impact Factor (5 yrs)
1.668
category normalized journal percentile
37.104

Citations

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