Adsorption of molecular hydrogen on extended graphene prototypes decorated with sodium: a quantum-mechanical study
Authors: Garcia-Arroyo, Esther; Bartolomei, Massimiliano; Hernandez, Marta, I; Gonzalez-Lezana, Tomas; Mella, Massimo; Campos-Martinez, Jose Journal: PHYSICA SCRIPTA Publication date: 2025/01/01 DOI: 10.1088/1402-4896/ad9e4b Abstract: This paper presents a study of sodium-decorated circumcircumcoronene, a large polycyclic aromatic hydrocarbon (PAH) regarded as a graphene prototype, and the complexes formed upon aggregation of hydrogen molecules on this substrate. [...]