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Understanding the stability and dynamical process of hydrogen trimers on graphene
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10.1063/1.4803714
/content/aip/journal/jap/113/17/10.1063/1.4803714
http://aip.metastore.ingenta.com/content/aip/journal/jap/113/17/10.1063/1.4803714

Figures

Image of FIG. 1.
FIG. 1.

Three structural models used in the work. (a) The regular structural model (S). The sub-lattice sites are marked in and . (b) Ortho-dimer decorated structural model (S), where the hydrogen atoms are chemisorbed on the and sites. (c) To1-trimer decorated structural model (S), where the hydrogen atoms are chemisorbed on the , , sites. Ten trimer configurations are considered and each one adsorbs at the center of S, S, and S.

Image of FIG. 2.
FIG. 2.

(a) The geometrical structure of graphene with three hydrogen atoms adsorbed on it. (b) The geometrical structure of free-standing graphene.

Image of FIG. 3.
FIG. 3.

(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 S.

Image of FIG. 4.
FIG. 4.

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.

Image of FIG. 5.
FIG. 5.

Total density of states of the hydrogenated graphene with (a) to4, tp1, and tm1 in model S, and (b) to4, tp1, and tm1 in model S. The adsorption sites for the decorative hydrogen clusters (ortho-dimer (, ) or to1-trimer (, , and )) and the concerning trimers are indicated.

Image of FIG. 6.
FIG. 6.

(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).

Image of FIG. 7.
FIG. 7.

(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.

Image of FIG. 8.
FIG. 8.

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.

Image of FIG. 9.
FIG. 9.

(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.

Tables

Generic image for table
Table I.

The adsorption energy ( in eV) of each trimer and the corresponding deformation energy ( in eV) of the substrate graphene in the structural models S, S, and S.

Generic image for table
Table II.

The total magnetic moments ( in ) of the whole system in different cases in model S, S, and S.

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/content/aip/journal/jap/113/17/10.1063/1.4803714
2013-05-07
2014-04-19
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Understanding the stability and dynamical process of hydrogen trimers on graphene
http://aip.metastore.ingenta.com/content/aip/journal/jap/113/17/10.1063/1.4803714
10.1063/1.4803714
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