M(II)/Al-LDH(M=Zn, Mg)层板与1,8-ANS客体分子相互作用的理论研究
Theoretical Study on the Interaction between the M(II)/Al-LDH(M=Zn, Mg) Layer and the Interlayer Anion 1-Anilinonaphthalene-8-Sulfonate (1,8-ANS)

作者: 赵重阳 , 鄢红 :北京化工大学理学院,北京;

关键词: 类水滑石(LDHs)18-ANS相互作用能密度泛函理论研究分子动力学Layered Double Hydroxide (LDH) 1-Anilinonaphthalene-8-Sulfonate (18-ANS) Interaction EnergyDensity Functional Theory Molecular Dynamics


The MgAl or ZnAl layered double hydroxide (LDHs) layer cluster and 1,8-ANS were optimized by density functional theory (DFT) at the level of B3LYP-6-31G(d,p)//Lanl2DZ. The molecular electronic potential (MEP) of the LDHs clusters and 1,8-ANS are also investigated. The interaction energies between 1,8-ANS and MgAl or ZnAl LDHs layer were calculated. The results indicate that the interaction between 1,8-ANS and MgAl LDHs layer is slightly stronger than that between 1,8-ANS and ZnAl LDHs layer. However, 1,8-ANS and ZnAl LDHs layer is more stable than 1,8-ANS and MgAl LDHs layer in the view of energy.

文章引用: 赵重阳 , 鄢红 (2013) M(II)/Al-LDH(M=Zn, Mg)层板与1,8-ANS客体分子相互作用的理论研究。 材料科学, 3, 199-205. doi: 10.12677/MS.2013.35036


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