Ab initio study of He-He interactions in homogeneous electron gas

作者：Wang, Jinlong; Niu, Liang-Liang; Zhang, Ying^*

来源：Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms , 2017, 393: 140-143.

DOI：10.1016/j.nimb.2016.12.006

• Helium
• Electron gas
• Ab initio
• Self-trapping

We have investigated the immersion energy of a single He and the He-He interactions in homogeneous electron gas using ab initio calculations. It is found that He dislikes electrons and He-He interact via the He induced Friedel oscillations of electron densities. A critical electron density at which the global binding energy extremum shifts from the first minimum to the second one is identified. We also discover that the He-He global binding energy minimum of similar to-0.09 eV is reached at an optimal electron density of 0.04 e/angstrom(3), corresponding to an optimal He-He separation of similar to 1.7 angstrom. Further, the He atoms are found to gain a trivial amount of 2s and 2p states from the free electrons, inducing a hybridization between the He s- and p-states. The present results can qualitatively interpret the well-known He self-trapping behavior in metals.

• 出版日期2017-2-15
• 单位北京航空航天大学