标题:
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
关键字:
类水滑石(LDHs), 1, 8-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 (1, 8-ANS); Interaction Energy;Density Functional Theory; Molecular Dynamics
期刊名称:
《Material Sciences》, Vol.3 No.5, 2013-08-30
摘要:
利用密度泛函理论，在B3LYP-6-31G(d,p)//Lanl2DZ水平上分别优化了有机荧光分子8-苯胺-1-萘磺酸(1,8-ANS)与镁铝、锌铝水滑石层板单体及1,8-ANS与两团簇复合体的几何结构，计算分析了两者静电势分布以及相互作用能的大小。结果表明1,8-ANS与镁铝水滑石层板之间相互作用较之与锌铝水滑石层板之间相互作用更大，从总体能量上看，锌铝-ANS水滑石体系较镁铝-ANS体系更为稳定。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.