Preparation of cubane-1,4-dicarboxylate–Zn–Al layered double hydroxide nanohybrid: comparison of structural and optical properties between experimental and calculated results

摘要: In the present research, we report cubane-1,4-dicarboxylate anions (cuban-dc) assembled into a Zn2Al layered double hydroxide (LDH) inorganic host using coprecipitation method, in which solutions of Zn(II) and Al(III) nitrate salts react with an alkaline solution cubane-1,4-dicarboxylic acid. Powder X-ray diffraction, FTIR spectroscopy, elemental analyses, thermal gravimetric analysis (TGA) were used to characterize successful incorporation interlayer space LDH. Periodic density functional theory was employed understand structural electronic properties cubane-dc–Zn2Al-LDH system. The quantum mechanics study supported by periodic (DFT) calculation predicts appropriate values for optical cubane-dc–Zn2Al-LDH. Optical theoretical results are good agreement experimental results, show that when intercalate Zn–Al-LDH, they cause red shift subsequently decrease band gap energy comparison LDHs contain small anions.