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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Ab initio calculation of the electronic absorption of functionalized octahedral silsesquioxanes via time-dependent density functional theory with range-separated hybrid functionals
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Ab initio calculation of the electronic absorption of functionalized octahedral silsesquioxanes via time-dependent density functional theory with range-separated hybrid functionals

机译：通过时间依赖性密度泛函理论和距离分离的杂化泛函从头算出官能化八面体倍半硅氧烷的电子吸收

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摘要

Recent advances in the ability to functionalize octahedral silsesquioxanes with different photoactive ligands, and thereby tune their optical properties, suggest that these molecules may serve as potential building blocks of light-harvesting, photovoltaic, and photonic devices. In this paper we report extensive ab initio calculations of the excitation energies underlying the absorption spectra of these systems. The calculations are based on density functional theory for the ground electronic state and time-dependent density functional theory for the excited electronic states. The ability of the commonly used B3LYP functional to reproduce the experimentally observed absorption excitation energies is compared to that of recently developed range-separated hybrid functionals. The importance of pairing the range-separated hybrid functionals with basis sets that include diffuse and polarization basis functions is demonstrated in the case of vinyl-functionalized silsesquioxanes. Absorptive excitation energies are then calculated and compared with experiment for octahedral silsesquioxanes functionalized with larger ligands. The tunability of optical properties is demonstrated by considering the effect on the excitation energies of functionalizing the ligands with electron-donating or -withdrawing groups.
机译：利用不同的光敏配体官能化八面体倍半硅氧烷的能力的最新进展，从而调整了它们的光学性能，表明这些分子可能充当光收集，光伏和光子器件的潜在组成部分。在本文中，我们报告了这些系统吸收光谱背后的激发能的大量从头算。该计算基于用于基态电子状态的密度泛函和用于受激电子态的时变密度泛函。将常用的B3LYP官能团再生实验观察到的吸收激发能的能力与最近开发的范围分隔混合官能团的能力进行了比较。在乙烯基官能化倍半硅氧烷的情况下，证明了将范围分隔的混合官能团与包括扩散和极化基本函数的基本集配对的重要性。然后计算吸收的激发能，并与用较大的配体官能化的八面体倍半硅氧烷进行实验比较。通过考虑对用给电子或吸电子基团官能化配体的激发能的影响来证明光学性质的可调性。

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