Atomic hydrogen adsorption and incipient hydrogenation of the Mg(0001) surface: A density-functional theory study
| dc.creator | Li, Yanfang | |
| dc.creator | Zhang, Ping | |
| dc.creator | Sun, Bo | |
| dc.creator | Yang, Yu | |
| dc.creator | Wei, Yinghui | |
| dc.date | 2009-04-28 | |
| dc.date.accessioned | 2026-07-07T13:09:25Z | |
| dc.date.available | 2026-07-07T13:09:25Z | |
| dc.description | We investigate the atomic hydrogen adsorption on Mg(0001) by using density-functional theory within the generalized gradient approximation and a supercell approach. The coverage dependence of the adsorption structures and energetics is systematically studied for a wide range of coverage and adsorption sites. In the coverage range $0<Θ<1.0, the most stable among all possible adsorption sites is the on-surface fcc site followed by the hcp site, and the binding energy increases with the coverage, thus indicating the higher stability of on-surface adsorption and a tendecy to the formation of H islands (clusters) when increasing the coverage within the region $0<Θ<1.0. The on-surface diffusion path energetics of atomic hydrogen, as well as the activation barriers for hydrogen penetration from the on-surface to the subsurface sites, are also presented at low coverage. At high coverage of $1.00<Θ<2.0, it is found that the coadsorption configuration with 1.0 monolayer of H's residing on the surface fcc sites and the remaining monolayer of H's occupying the subsurface tetra-I sites is most energetically favourable. The resultant H-Mg-H sandwich structure for this most stable coadsorption configuration displays similar spectral features to the bulk hydride MgH$_{2}$ in the density of states. The other properties of the H/Mg(0001) system, including the charge distribution, the lattice relaxation, the work function, and the electronic density of states, are also studied and discussed in detail. It is pointed out that the H-Mg chemical bonding during surface hydrogenation displays a mixed ionic/covalent character. | |
| dc.description | 21 pages, 10 figures | |
| dc.identifier | https://arxiv.org/abs/0904.4387 | |
| dc.identifier | http://arxiv.org/abs/0904.4387 | |
| dc.identifier.uri | http://salesiana.dossiersoluciones.com/handle/123456789/228727 | |
| dc.subject | Materials Science | |
| dc.subject | Other Condensed Matter | |
| dc.title | Atomic hydrogen adsorption and incipient hydrogenation of the Mg(0001) surface: A density-functional theory study | |
| dc.type | text |