Solvation of Mg in helium-4: Are there meta-stable Mg dimers?
Solvation of Mg in helium-4: Are there meta-stable Mg dimers?
复制标题
镁在氦 4 中的溶剂化：是否存在亚稳定的镁二聚体？
DOI：
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发表时间：
2016
影响因子：
4.4
通讯作者：
R. Zillich
中科院分区：
文献类型：
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作者：
E. Krotscheck;R. Zillich
用掺杂Mg原子的4 He纳米液滴的实验被解释为观察到弱结合的镁络合物的形成。我们目前的结果，单镁和镁二聚体溶剂化超网链/欧拉-拉格朗日（HNC-EL）方法以及路径积分蒙特卡罗模拟。我们发现，声子介导的，间接的Mg-Mg相互作用增加了一个振荡分量的直接Mg-Mg相互作用。我们进行一步一步的检查的成分的声子诱导的相互作用的计算，比较半解析HNC-EL计算的结果与实验以及Monte Carlo数据的散装和单一杂质的结果。我们没有找到足够强的第二个最小值的有效镁-镁相互作用，以支持亚稳态的证据。
Experiments with 4He nanodroplets doped with Mg atoms were interpreted as the observation of the formation of weakly bound magnesium complexes. We present results for single Mg and Mg dimer solvation using the hypernetted chain/Euler-Lagrange (HNC-EL) method as well as path integral Monte Carlo simulations. We find that the phonon-mediated, indirect Mg-Mg interaction adds an oscillatory component to the direct Mg-Mg interaction. We undertake a step-by-step examination of the ingredients of the calculation of the phonon-induced interaction, comparing the results of semi-analytic HNC-EL calculations for bulk and single impurity results with experiments as well as Monte Carlo data. We do not find evidence for a sufficiently strong secondary minimum in the effective Mg-Mg interaction to support a metastable state.