Estimation of spin contamination error in dissociative adsorption of Au2 onto MgO(001) surface: First application of approximate spin projection (AP) method to plane wave basis

Kohei Tada, Hiroaki Koga, Mitsutaka Okumura, Shingo Tanaka

Index: 10.1016/j.cplett.2018.03.064

Full Text: HTML

Abstract

Spin contamination error in the total energy of the Au2/MgO system was estimated using the density functional theory/plane-wave scheme and approximate spin projection methods. This is the first investigation in which the errors in chemical phenomena on a periodic surface are estimated. The spin contamination error of the system was 0.06 eV. This value is smaller than that of the dissociation of Au2 in the gas phase (0.10 eV). This is because of the destabilization of the singlet spin state due to the weakening of the Au-Au interaction caused by the Au-MgO interaction.