Martinez-Casado, R. and Mallia, G. and Usvyat, D. and Maschio, L. and Casassa, S. and Schütz, Martin and Harrison, N. M.
Periodic quantum mechanical simulation of the He-MgO(100) interaction potential.
The Journal of Chemical Physics 134 (1), 014706.
Other URL: http://dx.doi.org/doi/10.1063/1.3517868
He-atom scattering is a well established and valuable tool for investigating surface structure. The correct interpretation of the experimental data requires an accurate description of the He-surface interaction potential. A quantum-mechanical treatment of the interaction potential is presented using the current dominant methodologies for computing ground state energies (Hartree–Fock, local and hybrid-exchange density functional theory) and also a novel post-Hartree–Fock ab initio technique for periodic systems (a local implementation of Møller–Plesset perturbation theory at second order). The predicted adsorption well depth and long range behavior of the interaction are compared with that deduced from experimental data in order to assess the accuracy of the interaction potential.