First-Principles Calculation of Mg(0001) Thin Films: Quantum Size Effect and Adsorption of Atomic Hydrogen

Details First-Principles Calculation of Mg(0001) Thin Films: Quantum Size Effect and Adsorption of Atomic Hydrogen First-Principles Calculation of Mg(0001) Thin Films: Quantum Size Effect and Adsorption of Atomic Hydrogen

2006-11-08

arxiv.org/abs/cond-mat/0611199v1

Physics

Condensed Matter

Mesoscale and Nanoscale Physics

To appear in Physica B

Scientific paper

We have carried out first-principles calculation of Mg(0001) free-standing thin films to study the oscillatory quantum size effect exhibited in the surface energy, work function, interlayer relaxation, and adsorption energy of the atomic hydrogen adsorbate. The quantum well states have been shown. The calculated energetics and interlayer relaxation of clean and H-adsorbed Mg films are clearly featured by quantum oscillations as a function of the thickness of the film, with oscillation period of about 8 monolayers, consistent with recent experiments. The calculated quantum size effect in H adsorption can be verified by observing the dependence of H coverage on the thickness of Mg(0001) thin films gown on Si(111) or W(110) substrate which has been experimentally accessible.

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