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首页> 外文期刊>Physical review >Density Functional Theory Of The Structure Of Magnesium-doped Helium Nanodroplets
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Density Functional Theory Of The Structure Of Magnesium-doped Helium Nanodroplets

机译：镁掺杂氦纳米液滴结构的密度泛函理论

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We have studied the structure of ~4He droplets doped with magnesium atoms using density functional theory. We have found that the solvation properties of this system strongly depend on the size of the ~4He droplet. For small drops, Mg resides in a deep surface state, whereas for large-size drops it is fully solvated but radially delocalized in their interior. We have studied the 3s3p~1P_1← 3s~(21) S_0 transition of the dopant, and have compared our results with experimental data from laser-induced fluorescence (LIF). Line-broadening effects due to the coupling of dynamical deformations of the surrounding helium with the dipole excitation of the impurity are explicitly taken into account. We show that the Mg radial delocalization inside large droplets may help reconcile the apparently contradictory solvation properties of magnesium as provided by LIF and electron-impact ionization experiments. The structure of He drops doped with two magnesium atoms is also studied and used to interpret the results of resonant two-photon-ionization (R2PI) and LIF experiments. We have found that the two solvated Mg atoms do not easily merge into a dimer, but rather form a weakly bound state due to the presence of an energy barrier caused by the helium environment that keeps them some 9.5 A apart, preventing the formation of the Mg, cluster. From this observation, we suggest that Mg atoms in ~4He drops may form, under suitable conditions, a soft "foamlike" aggregate rather than coalesce into a compact metallic cluster. Our findings are in qualitative agreement with recent R2PI experimental evidence. We predict that, contrarily, Mg atoms adsorbed in ~3He droplets do not form such metastable aggregates.
机译：我们已经使用密度泛函理论研究了掺杂有镁原子的〜4He液滴的结构。我们已经发现，该系统的溶剂化特性强烈取决于〜4He液滴的大小。对于小滴，Mg处于深层表面状态，而对于大滴，Mg完全溶解但在其内部呈放射状离域。我们研究了掺杂剂的3s3p〜1P_1←3s〜（21）S_0跃迁，并将我们的结果与激光诱导荧光（LIF）的实验数据进行了比较。明确考虑了由于周围氦气的动态变形与杂质的偶极激发耦合而引起的扩线效应。我们表明，大液滴内部的Mg径向离域化可能有助于调和LIF和电子碰撞电离实验所提供的镁表面上矛盾的溶剂化特性。还研究了掺杂有两个镁原子的He液滴的结构，并将其用于解释共振双光子电离（R2PI）和LIF实验的结果。我们已经发现，两个溶剂化的Mg原子不容易合并成二聚体，而是由于氦环境造成的能垒使它们保持约9.5 A的距离，从而形成弱键合状态，从而阻止了它们的形成。镁，簇。从这个观察结果，我们建议在适当的条件下，〜4He液滴中的Mg原子可能形成柔软的“泡沫状”聚集体，而不是聚结成紧密的金属簇。我们的发现与最近的R2PI实验证据在质量上吻合。相反，我们预测吸附在〜3He液滴中的Mg原子不会形成这种亚稳聚集体。

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