论文标题
用CD $ _8 $ se $ _ {13} $ core的计算电子结构的计算和连接的魔法大小簇的光学吸收
Calculation of the Electronic Structure and Optical Absorption of the Ligated Magic-Size Clusters with Cd$_8$Se$_{13}$ Core
论文作者
论文摘要
一系列具有CD $ _8 $ _8 $ SE $ _ {13} $终止使用H-和N含N的配体终止的CD核心的魔术大小簇，并在DFT级别计算出不同的功能和ECP基集。根据可用实验数据和更高级别的计算，基于对双原子CDSE和其他最小群集的计算，选择了最佳功能。通过TDDFT方法模拟光吸收光谱。配体效应的结果与吡啶培养基中产生的魔术大小簇的实验数据一致。
A series of the cadmium selenide magic size clusters with the cores of Cd$_8$Se$_{13}$ terminated with H- and N-containing ligands are calculated at the DFT level with different functionals and ECP basis sets. The optimum functional was selected on the basis of calculation for diatomic CdSe and other smallest clusters with available experimental data and the higher-level calculations. Optical absorption spectra are simulated through the TDDFT method. The results on the ligand effects are in consistence with experimental data for the magic size clusters produced in pyridine medium.
