Thermal stability of (MgO) 12 dimers

摘要: The cagelike (MgO)12 clusters were suggested to assemble the low-density nanoporous crystalline phases by connecting in edge-to-edge, tetragonal face-to-face and hexagonal manners. stabilities of dimers bound above manners are investigated using methods molecular dynamics (MD) density functional theory (DFT). MD simulations show that dimer connected manner can transform a group tubelike structures, change other isomers through 2 × 4 6 slab structure. Both isomerizations do not require rearrangements ions they occurs at about 700 K 1000 K, respectively. DFT calculations indicate energy barriers 1 eV, which suggests lower isomerization temperature.