Stability and magnetism of hydrogen dimers on graphene

Ferro, Y.; Teillet‐Billy, D.; Rougeau, N.; Sidis, V.; Morisset, S.; Allouche, A.

doi:10.1103/physrevb.78.085417

Cited by 107 publications

(105 citation statements)

References 30 publications

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“…It is now widely accepted that H 2 can only form on the surface of interstellar dust grains and particles, [10][11][12] which-with the exception of cold dense molecular clouds-are either carbon-coated silicate grains or carbonaceous particles or large PAHs. [13][14][15] This finding has stimulated a number of theoretical [16][17][18][19][20][21][22][23][24][25][26][27][28][29][30][31][32][33] and experimental 19,[34][35][36][37][38][39][40][41][42][43] studies on hydrogen graphitic systems aimed at elucidating the possible reaction pathways leading ultimately to molecule formation.…”

Section: Introductionmentioning

confidence: 99%

Understanding adsorption of hydrogen atoms on graphene

Casolo

Løvvik

Martinazzo

et al. 2009

The Journal of Chemical Physics

334

375

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Adsorption of hydrogen atoms on a single graphite sheet ͑graphene͒ has been investigated by first-principles electronic structure means, employing plane-wave based periodic density functional theory. A 5 ϫ 5 surface unit cell has been employed to study single and multiple adsorptions of H atoms. Binding and barrier energies for sequential sticking have been computed for a number of configurations involving adsorption on top of carbon atoms. We find that binding energies per atom range from ϳ0.8 to ϳ1.9 eV, with barriers to sticking in the range 0.0-0.15 eV. In addition, depending on the number and location of adsorbed hydrogen atoms, we find that magnetic structures may form in which spin density localizes on a ͱ 3 ϫ ͱ 3R30°sublattice and that binding ͑barrier͒ energies for sequential adsorption increase ͑decrease͒ linearly with the site-integrated magnetization. These results can be rationalized with the help of the valence-bond resonance theory of planar conjugated systems and suggest that preferential sticking due to barrierless adsorption is limited to formation of hydrogen pairs.

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Section: Introductionmentioning

confidence: 99%

Understanding adsorption of hydrogen atoms on graphene

Casolo

Løvvik

Martinazzo

et al. 2009

The Journal of Chemical Physics

334

375

View full text Add to dashboard Cite

show abstract

“…They are made of three para dimers whose stability is now well established. They exhibit an enhanced stability as compare to three isolated para dimers [94,99]. As a consequence, the star structures are the most stable H clusters on the surface of graphite.…”

Section: Epj Web Of Conferencesmentioning

confidence: 98%

“…Direct recombination from dimer states into molecular hydrogen takes place with a barrier of 1.4 eV for para dimers and 1.6 eV for ortho dimer states ( figure 1, right), in good agreement with the barriers derived from the TPD spectra measured by . Also, recent DFT calculations from Ferro et al [94], investigate the magnetism and the stability of the different dimers on the graphene. The results confirm that the para and ortho dimers are the most stable dimers structures, as revealed by STM images ( figure 1, left).…”

Section: Epj Web Of Conferencesmentioning

confidence: 99%

Gas-surface interactions and heterogeneous chemistry on interstellar grains analogues

Fillion

Dulieu

Romanzin

et al. 2011

EPJ Web of Conferences

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Abstract.Detailed laboratory studies and progress in surface science technique, have allowed in recent years the first experimental confirmation of surface reaction schemes, as introduced by Tielens, Hagen and Charnley [1,2]. In this paper, we review few heterogeneous processes which give routes to form elementary molecules considered as precursors for explaining the variety and richness of molecular species in the interstellar medium. Adsorption, diffusion and reaction processes are discussed. With emphasis on the experimental approaches, but also supported by theoretical developments, progresses in the understanding of the "catalytic role" of a dust grain surface in various physical conditions are described. Recent advances made on few important species (H 2 , H 2 O, CH 3 OH) are used to illustrate basic properties and raise open questions.

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“…Stability of small hydrogen clusters on single and multilayer graphene, as well as on carbon nanotubes, has been studied by several groups theoretically and experimentally [17,[31][32][33][34][35][36][37][38][39][40]. Also there have been attempts to determine the most stable graphane like clusters and to control the size of the hydrogen islands [41,42].…”

Section: Doi: 101103/physrevmaterials2073406mentioning

confidence: 99%

“…There are several previous studies related to structural properties of hydrogen adsorption on flat graphene [31][32][33][34][35][36][37][38]. It was shown that the most preferable positions for hydrogen dimers are the ortho-and parapositions.…”

Section: Doi: 101103/physrevmaterials2073406mentioning

confidence: 99%