Departamento de Fsica Teorica, Atomica y Optica, Universidad de Valladolid, 47011 Valladolid, Spain.
J Chem Phys. 2010 Jan 28;132(4):044314. doi: 10.1063/1.3300129.
The optical spectra of sandwich clusters formed by transition metal atoms (titanium, vanadium, and chromium) intercalated between parallel benzene molecules have been studied by time-dependent density functional theory (TDDFT) and many-body perturbation theory. Sandwiches with different number of layers, including infinite chains, are considered. The lowest excitation energy peaks in the spectra are characteristic of the robust bonding in these complexes. The excitation energies vary in a systematic way with the metal atoms and with the cluster size, and so these materials could be used to tune the optical properties according to specific functionality targets. The differences in the spectra could be used to identify relative abundances of isomers with different spins in experimental studies. As a salient feature, this theoretical spectroscopic analysis predicts the metallization of the infinite (TiBz)(infinity) chain, which is not the case of (CrBz)(infinity).
夹心簇的光学光谱由过渡金属原子（钛、钒和铬）夹在平行苯分子之间形成，通过时间相关密度泛函理论（TDDFT）和多体微扰理论进行了研究。考虑了具有不同层数的夹心，包括无限链。光谱中的最低激发能峰是这些配合物中强键的特征。激发能随金属原子和团簇尺寸呈系统变化，因此这些材料可用于根据特定功能目标调整光学性质。光谱的差异可用于在实验研究中识别不同自旋异构体的相对丰度。作为一个显著的特点，这种理论光谱分析预测了无限（TiBz）（无限）链的金属化，而无限（CrBz）（无限）链则不是这种情况。
