Solid state density functional calculations for the group 11 monohalides.

The group 11 monohalides are characterized by a variety of different solid-state structures and modifications. The copper halides crystallize mainly in a cubic zinc blende structure, while silver halides are mostly found in a rock salt modification. Completely different are the gold compounds where relativistic effects change the symmetry from a cubic to a chainlike AuX arrangement (X = F, Cl, Br, I) with short Au-Au internuclear distances. Here we present a systematic study of all solid state group 11 halides by scalar relativistic density functional theory for the experimentally known and observed structures, as well as for other unknown modifications and compare their relative stability.