Structure Stability and Growth Strategies of the (MgO)n (n=1-13) Clusters

Abstract

Abstract. The thermal decomposition process of magnesite significantly affects the catalytic activity of MgO. The structure, stability and growth strategies of the (MgO) n (n = 1-13) clusters were investigated by density functional theory. From reaction energy it can be seen that the contributions of the small clusters to grow are larger at lower temperature. By analyzing the differences in Gibbs free energy between MgO crystal and (MgO) n clusters, it can be seen that at the initial decomposition temperature of magnesite (about 700K), the (MgO) n clusters with linear or distorted cubic structures become more stable than the hexagon ring structures, even the hybrid structures are more stable than the cage structures.