中等大小银团簇结合铱基光敏剂电子性质的量子化学研究
Quantum chemical study of the electronic properties of an Iridium-based photosensitizer bound to medium-sized silver clusters
摘要：
用含时密度泛函理论研究了Ir（III）光敏剂Ir（ppy）$_2$（bpy）] $^+$与中等大小银原子簇Ag $_n$（$n=$ 19，20）的平衡结构和电子激发光谱.远程校正LC-BLYP方法与系统特定的距离分离参数一起使用。弱的物理吸附的混合配合物产生的混合系统相比，它的成分只有很小的变化，在加宽的吸收光谱。然而，态密度以及光谱的精细结构强烈修改后络合。结果表明，标准的距离分离参数（0.47 bohr $^{-1}$）不能正确地预测这些性质，而应采用优化值0.16 bohr $^{-1}$。
英文摘要：
The equilibrium structures and electronic excitation spectra of the Ir(III) photosensitizer Ir(ppy)$_2$(bpy)]$^+$ bound to medium-sized silver clusters Ag$_n$ ($n=$19, 20) are investigated using time-dependent density functional theory. The long-range corrected LC-BLYP approach is used with a system-specific range separation parameter. The weak physisorption of the hybrid complexes yield only small changes in the broadened absorption spectra of the hybrid system as compared with its constituents. However, the density of states as well as the fine structure of the spectra is strongly modified upon complexation. It is shown that the standard range separation parameter (0.47 bohr$^{-1}$) cannot predict these properties correctly and the optimized value of 0.16 bohr$^{-1}$ should be used instead.
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