Zhen Liu1,2, Jorge Botana3,2, Maosheng Miao2,3 and Dadong Yan1 1 Department of Physics, Beijing Normal University – Beijing 100875, PRC 2 Department of Chemistry and Biochemistry, California State University Northridge Northridge, CA 91330, USA 3 Beijing Computational Science Research Center – Beijing 100086, PRC received 16 November 2016; accepted in final form 24 February 2017 published online 13 March 2017 PACS 62.50.-p –
High-pressure effects in solids and liquids PACS 31.15.A- – Ab initio calculations PACS 71.15.Mb – Density functional theory, local density approximation, gradient and other corrections
The reactivity of Xe is important in both fundamental chemistry and geological science. The discovery of the reductive reactivity of Xe extended the doctrinal boundary of chemistry for which a completed shell is inert to reaction. The oxidation of Xe by various elements has been explored. On the other hand, the opposite chemical inclination, i.e., gaining electrons and forming anions, has not been thoroughly studied for Xe or other noble-gas elements. In this work, we demonstrate, using first-principles calculations and an efficient structure prediction method, that Xe can form stable XeLin (n = 1–5) compounds under high pressure. These compounds are intermetallic and Xe are negatively charged. The stability of these compounds indicates that atoms or ions with completely filled shell may still gain electrons in chemical reactions
EFS Comments: Predicting stable Xe compounds.
