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首页> 外文期刊>The Journal of Chemical Physics >Optical to ultraviolet spectra of sandwiches of benzene and transitionmetal atoms: Time dependent density functional theory and many-bodycalculations
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Optical to ultraviolet spectra of sandwiches of benzene and transitionmetal atoms: Time dependent density functional theory and many-bodycalculations

机译：苯和过渡金属原子的三明治的光学光谱到紫外光谱：时变密度泛函理论和多体计算

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摘要

The optical spectra of sandwich clusters formed by transition metal atoms (titanium, vanadium, andchromium) intercalated between parallel benzene molecules have been studied by time-dependentdensity functional theory (TDDFT) and many-body perturbation theory. Sandwiches with differentnumber of layers, including infinite chains, are considered. The lowest excitation energy peaks in thespectra are characteristic of the robust bonding in these complexes. The excitation energies vary ina systematic way with the metal atoms and with the cluster size, and so these materials could be usedto tune the optical properties according to specific functionality targets. The differences in thespectra could be used to identify relative abundances of isomers with different spins in experimentalstudies. As a salient feature, this theoretical spectroscopic analysis predicts the metallization of theinfinite (TiBz)_∞ chain, which is not the case of (CrBz)_∞.
机译：利用时变密度泛函理论（TDDFT）和多体扰动理论研究了由过渡金属原子（钛，钒和铬）插在平行苯分子之间形成的三明治簇的光谱。考虑具有不同层数（包括无限链）的三明治。光谱中最低的激发能峰是这些配合物中牢固结合的特征。激发能以系统的方式随金属原子和簇的大小而变化，因此这些材料可用于根据特定的功能目标调整光学性质。光谱上的差异可用于鉴定实验研究中具有不同自旋的异构体的相对丰度。作为一个显着特征，该理论光谱分析预测了无限（TiBz）_∞链的金属化，而不是（CrBz）_∞的情况。

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