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Hg adatoms on graphene: A first-principles study
Journal of Physics: Materials ( IF 5.847 ) Pub Date : 2021-03-08 , DOI: 10.1088/2515-7639/abc31c
A S Fenta 1, 2, 3 , C O Amorim 2 , J N Gonalves 2 , N Fortunato 2 , M B Barbosa 4 , J P Araujo 4 , M Houssa 5 , S Cottenier 6, 7 , M J Van Bael 1 , J G Correia 3, 8 , V S Amaral 2 , L M C Pereira 1
Affiliation  

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. Binding energy, electronic structure and electric field gradient (EFG) were calculated for various high-symmetry atomic configurations, from isolated adatoms to a continuous Hg monolayer. Hg as isolated adatom was found to be the most stable configuration, with a binding energy of 188 meV. Whereas isolated adatoms have a minor effect on the electronic structure of graphene (small acceptor effect), Hg monolayer configurations induce a metallic state, with the Fermi level moving well above the Dirac point (donor behavior). Based on the EFG calculated for the various configurations, we discuss how hyperfine techniques (perturbed angular correlation spectroscopy, in particular) can be used to experimentally study Hg adsorption on graphene.



中文翻译:

石墨烯上的汞吸附原子:第一性原理研究

了解石墨烯与吸附在其表面(原子)上的原子之间相互作用的兴趣涉及广泛的研究领域和应用,例如,可控地改变电子设备中石墨烯的性质或检测石墨烯中的那些变化,基于传感器。我们提出了石墨烯与汞原子之间相互作用的密度泛函理论研究。从孤立的原子到连续的Hg单层,计算了各种高对称原子构型的结合能,电子结构和电场梯度(EFG)。发现作为分离的吸附原子的Hg是最稳定的构型,结合能为188meV。分离的原子对石墨烯的电子结构影响较小(受体效应较小),汞单层构型诱导金属态,费米能级移动到狄拉克点(供体行为)以上。基于针对各种构型计算的EFG,我们讨论如何使用超精细技术(尤其是扰动的角度相关光谱法)来实验研究汞在石墨烯上的吸附。

更新日期:2021-03-08
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