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
Abel Eduardo Silva Fenta
Collaborator
Carlos Amorim
Assistant Researcher
João Nuno Santos Gonçalves
Junior Researcher
Vitor Brás Sequeira Amaral
Full professorGroups
2 - multifunctional ferroic ceramics and nanostructures
6 - computer simulation and multiscale modeling
Projects
CICECO - Aveiro Institute of Materials (UIDB/50011/2020)
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).