Rodríguez-Cantano Rocío, González-Lezana Tomás, Villarreal Pablo, Gianturco Franco A
Instituto de Física Fundamental, CSIC, Serrano 123, 28006 Madrid, Spain.
Institute of Ion Physics, The University of Innsbruck, Technikerstr. 25, 6020 Innsbruck, Austriaand Scuola Normale Superiore, Piazza dei Cavalieri 7, 56126 Pisa, Italy.
J Chem Phys. 2015 Mar 14;142(10):104303. doi: 10.1063/1.4913958.
Helium clusters doped with electronically excited atomic and molecular helium anions He(∗-) and He2(∗-) at T = 0.4 K are studied by means of path integral Monte Carlo calculations. Geometry and energetics of the systems with up to 32 solvating He atoms are characterised. The interactions between the anions and the neutral He atoms have been described by fitting previously reported ab initio points to analytical expressions. The HeN-He(∗-) clusters with N > 6 display a structure defined by a bipyramid which completely solvates the atomic anion, whereas the rest of surrounding He atoms form a dimple around that initial cage. On the contrary, the structures observed for the HeN-He2(∗-) clusters clearly show the dopant located outside the helium droplet, thereby confirming the heliophobic character of He2(∗-).
通过路径积分蒙特卡罗计算研究了在T = 0.4 K时掺杂有电子激发的原子和分子氦阴离子He(∗-)和He2(∗-)的氦团簇。对含有多达32个溶剂化He原子的系统的几何结构和能量学进行了表征。通过将先前报道的从头算点拟合到解析表达式来描述阴离子与中性He原子之间的相互作用。N>6的HeN-He(∗-)团簇呈现出由双锥体定义的结构，该双锥体完全溶剂化了原子阴离子，而其余周围的He原子在初始笼周围形成一个凹坑。相反，HeN-He2(∗-)团簇观察到的结构清楚地表明掺杂剂位于氦滴之外，从而证实了He2(∗-)的憎氦特性。
