Structural, thermal properties and stability of monolithic and hollow MgO nanocubes: Atomistic simulation

The atomistic simulations of structural, thermal properties and stability of monolithic as well as hypothetical hollow MgO nanocubes as functions of their sizes and morphology are performed. We show the increasing of stability with growth of the number of the atomic walls for both hollow nanocubes and prismatic-like tubes; whereas the most stable are the monolithic nanocubes. We show also that the structure of MgO cube-like nanoparticles should be stable over a wide temperature range. According to our estimations, the multi-walled nanocubes persist with quite insignificant atomic distortions up to T ∼ 2000 K, whereas perfect monolithic nanocubes retain initial shape up to the temperatures close to melting point of crystalline MgO (Tm ∼ 3100 K).