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


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.




Materials Science, Multidisciplinary; Physics, Applied


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

nossos autores


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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