Abstract
The adsorption of carbon monoxide at the defect-free (1
0
0), (1
1
0) and (2
1
0) five-atomic layer slab of the three oxides: MgO, CaO, and SrO has been investigated using the periodic Hartree–Fock level of ab initio theory, together with the 1
×
1 supercell model. All the calculated CO/oxide interaction energies exhibit exothermic character. The HF interaction energies increase monotonically in the order MgO
<
CaO
<
SrO. The surface morphology of adsorbate/substrate interaction is confirmed by considering relaxation energies, Mulliken population analysis, charge density contours, and electrostatic potential maps.