The l -Alanine adsorbed Al-doped Zn 8 O 8 ( l -A-AlZn 7 O 8 ) with an amine site (P1) and carboxyl site (P2) were investigated through density functional theory (DFT) calculations using B3LYP method with 6-31G (d,p) and LanL2DZ basis sets to improve the electrochemical properties. The geometrical parameters, optical properties, lowest harmonic frequency, polarizability, dipole moment, Mulliken atomic charges, adsorption energy, HOMO–LUMO gap, molecular electrostatic potential, global reactivity descriptors, Fukui functions and density of states (DOS) were examined in detail. The adsorption energies have been calculated for different possible configurations of the l -A-Al(ZnO) n . The excited state geometry optimization and UV–Vis spectral analysis were carried out with the time-dependent DFT. The net charge transfer and local charges of ...

中文翻译：

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l –丙氨酸吸附的铝掺杂的ZnO结构用于具有定制光电性能的纳米复合材料：DFT研究

通过密度泛函理论（DFT）计算，使用B3LYP方法（6），通过密度泛函理论研究了具有胺基（P1）和羧基（P2）的1-丙氨酸吸附的铝掺杂Zn 8 O 8（1-A-AlZn 7 O 8）。 -31G（d，p）和LanL2DZ基集可改善电化学性能。详细检查了几何参数，光学特性，最低谐波频率，极化率，偶极矩，穆里肯原子电荷，吸附能，HOMO-LUMO间隙，分子静电势，整体反应性描述符，福井函数和状态密度（DOS）。已经针对l -A-Al（ZnO）n的不同可能构型计算了吸附能。随时间变化的DFT进行了激发态几何优化和UV-Vis光谱分析。...的净费用转移和本地费用