# Nuclear Bound States of Molecular Hydrogen Physisorbed on Graphene: An Effective Two-Dimensional Model.
> グラフェン上に物理吸着した水素分子の核束縛状態：有効二次元モデルによる解析


## Abstract

Using the periodic dlDF+Das ab initio scheme, the interaction potential between molecular hydrogen and a graphene sheet was computed and validated against experimental nuclear bound-state energies for H2, D2, and HD on graphite. The H2–graphene interaction was found to be effectively two-dimensional, with the molecule–surface distance and the tilt angle of the diatomic axis as the key degrees of freedom. The global energy minimum occurs when the molecule is oriented perpendicular to the surface, yielding an equilibrium distance of 3.17 Å and a binding energy of −51.9 meV. Numerically calculated 2D bound-state energies agreed with experimental values to within a maximum absolute deviation of 1.7 meV, demonstrating superior accuracy compared with van der Waals-corrected DFT approaches for weak surface interactions.

### Mechanism

Dispersion contributions were extracted via DFT-based symmetry-adapted perturbation theory on surface cluster models and combined with periodic dispersionless DFT calculations to accurately describe the weak H2–graphene interaction potential.

## Bibliographic

- **Authors**: de Lara-Castells MP, Mitrushchenkov AO
- **Journal**: J Phys Chem A
- **Year**: 2015 (2015-11-05)
- **PMID**: [26479965](https://pubmed.ncbi.nlm.nih.gov/26479965/)
- **DOI**: [10.1021/acs.jpca.5b09208](https://doi.org/10.1021/acs.jpca.5b09208)
- **Study type**: other
- **Delivery route**: not specified
- **Effect reported**: not assessed

## Delivery context

The delivery route is not clearly identifiable from this paper. For hydrogen intake, inhalation is the most efficient route; inhalation, however, carries explosion risk (empirical LFL of 10%; high-concentration devices are not recommended).

## Safety notes

The delivery route is not clearly identifiable from this paper. For hydrogen intake, inhalation is the most efficient route; inhalation, however, carries explosion risk (empirical LFL of 10%; high-concentration devices are not recommended).

See also:
- [Inhalation concentration and LFL / UFL](https://h2-papers.org/en/safety-notes/inhalation-concentration)
- [Consumer Affairs Agency accident cases](https://h2-papers.org/en/safety-notes/accident-cases)

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> **Cite as**: H2 Papers — PMID 26479965. https://h2-papers.org/en/papers/26479965
> **Source**: PubMed PMID [26479965](https://pubmed.ncbi.nlm.nih.gov/26479965/)