### Ab initio study of magnesium surface properties with CRYSTAL program package

### Saleev V.A., Shipilova A.V.

*Samara National Research University*

**Abstract:**

We have performed ab initio study of different magnesium surface properties based on density functional theory methods [1] in general gradient approximation (GGA) level with Perdew-Burke-Ernzerhof (PBE) exchange-correlation functional [2]. Numerical calculations have been done with CRYSTAL14 program package [3] exploring modified Gaussian-type DZVP basis sets for magnesium and oxygen atoms from article [4]. Using super-cell approach we found magnesium surface energies in the range of 39 – 64 meV/ Å2 for different crystallographic planes with Miller’s indices (001), (100) and (110). The electron work functions found to be in the range 3.16-3.73 eV that is a little smaller of experimental value for (001) plane – 3.84 eV [5]. We have obtained good agreement with experimental data for calculated inter-layer distances for first three layers new the surface. Obtained values of oxygen adsorption energies are in good agreement with previous study with VASP program package [6], 4.9-5.1 eV per oxygen atom. We have found that energy shifts of 2p electron in magnesium atoms new surface are in range 0.1-1.0 eV depending on oxygen density.
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