Three structural models used in the work. (a) The regular structural model (S1). The sub-lattice sites are marked in Ai and Bi . (b) Ortho-dimer decorated structural model (S2), where the hydrogen atoms are chemisorbed on the An and Bn sites. (c) To1-trimer decorated structural model (S3), where the hydrogen atoms are chemisorbed on the An , Bn , sites. Ten trimer configurations are considered and each one adsorbs at the center of S1, S2, and S3.
(a) The geometrical structure of graphene with three hydrogen atoms adsorbed on it. (b) The geometrical structure of free-standing graphene.
(a) The spin-polarized DOS of graphene, graphene with ortho-dimer and graphene with to1-trimer. (b) The spin-polarized DOS of hydrogenated graphene to4, tp1, and tm1 in model S1.
The distribution of spin density with single hydrogen chemisorbed on graphene. The red (green) isosurface stands for the spin-up (spin-down) density and the isovalue is 10% of the maximum.
Total density of states of the hydrogenated graphene with (a) to4, tp1, and tm1 in model S2, and (b) to4, tp1, and tm1 in model S3. The adsorption sites for the decorative hydrogen clusters (ortho-dimer (An , Bn ) or to1-trimer (An , Bn , and )) and the concerning trimers are indicated.
(a) The transition paths between the trimer configurations and the corresponding activation energy (in eV). (b) The desorption paths for one hydrogen atom or one para-dimer from each trimer and the corresponding activation energy (in eV).
(a) The involved desorption paths and activation energies (eV) for Ortho-dimer (O) and Para-dimer (P), and (b) to2 and tp2 trimers. I and II represent the desorption paths of the ortho-dimer and para-dimer, respectively.
The desorption paths of to1 (a), tp1 (b), and to4 (c) and the corresponding activation energy (in eV). II, III, and IV represent the desorption paths of para-dimer, to2, and tp2, respectively.
(a) The evolution paths of tm1, tm2, and tm3 and the corresponding activation energy (in eV). (b) The final desorption paths of tm1, tm2, and tm3.
The adsorption energy (EA in eV) of each trimer and the corresponding deformation energy (ED in eV) of the substrate graphene in the structural models S1, S2, and S3.
The total magnetic moments (Mt in ) of the whole system in different cases in model S1, S2, and S3.
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