Conclusively Addressing the CoPc Electronic Structure: A Joint Gas-Phase and Solid-State Photoemission and Absorption Spectroscopy Study,The Journal of Physical Chemistry C

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Conclusively Addressing the CoPc Electronic Structure: A Joint Gas-Phase and Solid-State Photoemission and Absorption Spectroscopy Study
The Journal of Physical Chemistry C ( IF 3.3 ) Pub Date : 2017-11-16 00:00:00 , DOI: 10.1021/acs.jpcc.7b08524
T. Zhang ₁ , I. E. Brumboiu ₂ , V. Lanzilotto ₁ , J. Lüder ₃ , C. Grazioli ₄ , E. Giangrisostomi ₅ , R. Ovsyannikov ₅ , Y. Sassa ₁ , I. Bidermane ₅ , M. Stupar ₆ , M. de Simone ₇ , M. Coreno ₄ , B. Ressel ₆ , M. Pedio ₇ , P. Rudolf ₈ , B. Brena ₁ , C. Puglia ₁

Affiliation

The occupied and empty densities of states of cobalt phthalocyanine (CoPc) were investigated by photoelectron and X-ray absorption spectroscopies in the gas phase and in thin films deposited on a Au(111) surface. The comparison between the gas-phase results and density functional theory single-molecule simulations confirmed that the CoPc ground state is correctly described by the ²A_1g electronic configuration. Moreover, photon-energy-dependent valence photoemission spectra of both the gas phase and thin film confirmed the atomic character of the highest occupied molecular orbital as being derived from the organic ligand, with dominant contributions from the carbon atoms. Multiplet ligand-field theory was employed to simulate the Co L-edge X-ray absorption spectroscopy results.

中文翻译：

最终解决CoPc电子结构：气相和固态光发射与吸收光谱联合研究

通过气相和沉积在Au（111）表面的薄膜中的光电子和X射线吸收光谱研究了酞菁钴（CoPc）的态的占据和空密度。气相结果与密度泛函理论单分子模拟之间的比较证实，通过² A _1g电子结构正确描述了CoPc基态。此外，气相和薄膜的依赖于光子能量的化合价光发射光谱证实了最高占据的分子轨道的原子特性源自有机配体，而碳原子占主导地位。采用多重配体场理论模拟Co L边缘X射线吸收光谱法的结果。

更新日期：2017-11-16

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