论文标题
通过吸附多环子芳族碳氢化合物的扰动
Perturbation of the Surface of Amorphous Solid Water by the Adsorption of Polycyclic Aromatic Hydrocarbons
论文作者
论文摘要
这项联合理论和实验研究表明，多环芳烃（PAHS）吸附到无定形的冰表面上会引起“悬挂” oh（doh）冰谱特征的拓宽和红移，红移，红移的大小随$ \ sim $ \ sim $ \ sim $ 85〜cm $ $ $^cm $^{-1} $而增加。它还揭示了在某些相互作用构型中，吸附会引起冰表面氢键网络的实质性重组。与实验的比较验证了依赖于基于密度功能的紧密结合方法的新型理论方法，该方法提供了系统尺寸和准确性之间的折衷，从而实现了表面结构的广泛采样。在天体物理环境中应用，这项研究表明，通过吸附芳香族分子来扩大DOH特征可以解释其在观察性冰谱中的缺失，这使希望未来具有较高灵敏度的任务可以验证其在密集区域中的存在或不存在。
This joint theoretical and experimental study establishes that the adsorption of polycyclic aromatic hydrocarbons (PAHs) onto the amorphous ice surface provokes a broadening and redshift of the "dangling" OH (dOH) ice spectral feature, the redshift increasing with PAH size up to $\sim$ 85~cm$^{-1}$. It also reveals that, in certain interaction configurations, adsorption induces substantial reorganisation of the hydrogen-bonding network at the ice surface. Comparison with experiments validates the novel theoretical methodology relying on the density functional based tight binding approach, which offers a compromise between system size and accuracy enabling a wide sampling of surface structures. Applied in an astrophysical context, this study suggests that widening of the dOH feature by adsorption of aromatic molecules could explain its absence heretofore in observational ice spectra, offering hope that future missions with higher sensitivity will verify its presence or absence in dense regions.
