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Hg adatoms on graphene: A first-principles study / Fenta, A S (CERN) ; Amorim, C O (Aveiro U.) ; Gonçalves, J N (Aveiro U.) ; Fortunato, N (Aveiro U.) ; Barbosa, M B (Porto U.) ; Araujo, J P (Leuven U.) ; Houssa, M (U. Gent (main)) ; Cottenier, S (U. Gent (main)) ; Van Bael, M J (Leuven U.) ; Correia, J G (CERN) et al.
The interest in understanding the interaction between graphene and atoms that are adsorbed on its surface (adatoms) spans a wide range of research fields and applications, for example, to controllably change the properties of graphene in electronic devices or to detect those changes in graphene-based sensors. We present a density functional theory study of the interaction between graphene and Hg adatoms. [...]
2020 - 10 p. - Published in : J. Phys. Mater. 4 (2020) 015002

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The electric field gradient as a signature of the binding and the local structure of adatoms on graphene / Fenta, A S (Leuven U. ; Aveiro U. ; CERN) ; Amorim, C O (Aveiro U.) ; Gonçalves, J N (Aveiro U.) ; Fortunato, N (Aveiro U.) ; Barbosa, M B (Porto U. ; Singapore Natl. U.) ; Cottenier, S (Gent U.) ; Correia, J G (CERN ; Lisbon, IST) ; Pereira, L M C (Leuven U.) ; Amaral, V S (Aveiro U.)
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. [...]
2021 - Published in : Appl. Phys. A 127 (2021) 573

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