Ab initio molecular dynamics (AIMD) simulations of the interlayer contents of LDH-Gluconate
Initially, three different arrangements of the gluconate anion in the LDH interlayer were selected (Figure 1), namely, i) tilted in relation to the cationic layer and antiparallel to each other (tilted antiparallel), ii) tilted in relation to the cationic layer and parallel to each other (tilted parallel), and iii) planar in relation to the cationic layer and antiparallel to each other (planar antiparallel). After building the initial supercells, Born−Oppenheimer AIMD simulations were performed at constant temperature (300 K), fixing the positions of aluminum and zinc atoms, and maintaining the supercell vectors also constant. The time step was 1.2 fs and the total time of simulation was 12 ps, which were chosen according to the procedure adopted by other authors to study the same type of materials12. The temperature was controlled using the Berendsen barostat. The most energetically favorable structure from the MD results, together with structures obtained at specific time frames (0, 3, 6, 9 and 12 ps) were chosen for total geometry optimization, allowing the positions of all atoms and the cell vectors to relax.