Department of Chemistry and CNISM, University of Rome La Sapienza, Piazzale A. Moro 5, 00185 Rome, Italy.
J Phys Chem A. 2010 Mar 11;114(9):3221-8. doi: 10.1021/jp909403t.
Small (4)He clusters doped with a single atomic impurity, (1)H, (2)H, and (3)H, have been studied via a quantum Monte Carlo approach with the intent of establishing their binding behavior in nanoscopic clusters. Our calculations find that the only trimer (x)H (He)(2), which exhibits a bound state, is that with the tritium dopant (x = 3), in agreement with previous calculations using hyperspherical coordinates in the adiabatic approximation. The lightest dopant (1)H is seen not to stabilize the small helium clusters, while (2)H and (3)H are weakly bound to this solvent: our computed exchange energies and probability distribution functions reveal the "heliophobic" nature of hydrogen, leading thus to a further confirmation, in the realm of nanoscopic-size systems like the helium droplets, of the well-known nonmixing and nonsolvating features of hydrogen in macroscopic liquid bulk helium.
已通过量子蒙特卡罗方法研究了掺杂单个原子杂质（1）H、（2）H 和（3）H 的小（4）He 团簇，旨在确定它们在纳米级团簇中的结合行为。我们的计算发现，唯一表现出束缚态的三聚体（x）H（He）（2）是氚掺杂的三聚体（x=3），这与先前使用绝热近似下的超球坐标的计算结果一致。最轻的掺杂剂（1）H 不能稳定小的氦团簇，而（2）H 和（3）H 与这种溶剂弱结合：我们计算的交换能和概率分布函数揭示了氢的“疏氦性”，从而进一步证实了在氦液滴等纳米级系统中，氢在宏观液体氦中的不混合和不溶解特性是众所周知的。
