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X-ray Photoionization Cross Section Spectra of Water and Ammonia Bonded on Polycyclic Aromatic Hydrocarbons: A Quantum Mechanical Interpretation to the Absorption Spectra on Graphene
The Journal of Physical Chemistry A ( IF 2.7 ) Pub Date : 2020-03-24 , DOI: 10.1021/acs.jpca.9b11406 Bruno Nunes Cabral Tenorio 1 , Marco Antonio Chaer Nascimento 1 , Alexandre Braga Rocha 1
The Journal of Physical Chemistry A ( IF 2.7 ) Pub Date : 2020-03-24 , DOI: 10.1021/acs.jpca.9b11406 Bruno Nunes Cabral Tenorio 1 , Marco Antonio Chaer Nascimento 1 , Alexandre Braga Rocha 1
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A theoretical study of the K-shell total photoabsorption and photoionization cross section spectra of water and ammonia bonded to benzene (C6H6) and the polycyclic aromatic hydrocarbons (PAHs) naphthalene (C10H8), coronene (C24H12) and circumcoronene (C54H18) by van der Waals (vdW) forces is presented. The discretized electronic pseudospectra at the oxygen and nitrogen K-edges, covering the discrete and the continuum spectral regions, were obtained at the time-dependent density functional theory (TDDFT) level with dispersion correction. An analytic continuation procedure based on the Padé approximants was used in order to obtain the K-shell cross sections of the structures at the discrete and the continuum regions of the spectra. By examining the electronic spectra of water and ammonia bonded to coronene and circumcoronene, we observed that our results agree well with the experiments performed with graphene. This work provides a quantum mechanical interpretation to the NEXAFS experiments of water and ammonia adsorbed on graphene in terms of a physisorption model of these molecules by van der Waals forces.
中文翻译：
结合在多环芳烃上的水和氨的X射线光电离截面光谱：对石墨烯吸收光谱的量子力学解释
与苯（C 6 H 6）和多环芳烃（PAHs）萘（C 10 H 8），并苯（C 24 H 12）结合的水和氨的K壳总光吸收和光电离截面光谱的理论研究）和烯（C 54 H 18）由范德华力（vdW）提出。在具有离散校正的时变密度泛函理论（TDDFT）级别上，获得了覆盖离散和连续光谱区域的，在氧和氮K边缘处离散的电子伪谱。为了获得光谱的离散和连续区域的结构的K壳横截面，使用了基于Padé近似值的解析连续过程。通过检查水和氨键合到and烯和ron烯的电子光谱，我们观察到我们的结果与用石墨烯进行的实验非常吻合。
更新日期：2020-03-24
中文翻译：
结合在多环芳烃上的水和氨的X射线光电离截面光谱：对石墨烯吸收光谱的量子力学解释
与苯（C 6 H 6）和多环芳烃（PAHs）萘（C 10 H 8），并苯（C 24 H 12）结合的水和氨的K壳总光吸收和光电离截面光谱的理论研究）和烯（C 54 H 18）由范德华力（vdW）提出。在具有离散校正的时变密度泛函理论（TDDFT）级别上，获得了覆盖离散和连续光谱区域的，在氧和氮K边缘处离散的电子伪谱。为了获得光谱的离散和连续区域的结构的K壳横截面，使用了基于Padé近似值的解析连续过程。通过检查水和氨键合到and烯和ron烯的电子光谱，我们观察到我们的结果与用石墨烯进行的实验非常吻合。
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