Pressure-induced second-order phase transition in fluorine

Abstract

The relative stability between the crystal structure of α-F2, space group C2/c, and a hypothesized high-pressure phase, space group Cmce, was explored using Density Functional Theory and further assessed by Quantum Monte Carlo calculations.

High-pressure stabilization of open–shell bromine fluorides

“…However, compression leads to substantial alteration of the bonding pattern of these elements, as evidenced by the molecular dissociation of iodine and bromine, 8,9 or the predicted polymerization of fluorine. 10,11 These structural transformations present a fascinating and still not fully explored area of research. The chemical reactivity of halogen-rich materials at large compression is an even less investigated matter; however, it is the one that is drawing more and more attention.…”