title: Krypton oxides under pressure.
abstract: Under high pressure, krypton, one of the most inert elements is predicted to become sufficiently reactive to form a new class of krypton compounds; krypton oxides. Using modern ab-initio evolutionary algorithms in combination with Density Functional Theory, we predict the existence of several thermodynamically stable Kr/O species at elevated pressures. In particular, our calculations indicate that at approx. 300 GPa the monoxide, KrO, should form spontaneously and remain thermo- and dynamically stable with respect to constituent elements and higher oxides. The monoxide is predicted to form non-molecular crystals with short Kr-O contacts, typical for genuine chemical bonds.
authors.affiliation: Institute of Physical Chemistry, ul. M. Kasprzaka 44/52, 01-224 Warsaw, Poland.
authors.forename: Patryk
authors.initials: P
authors.lastname: Zaleski-Ejgierd
authors.affiliation: Institute of Physical Chemistry, ul. M. Kasprzaka 44/52, 01-224 Warsaw, Poland.
authors.forename: Pawel M
authors.initials: PM
authors.lastname: Lata
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