Solid state density functional calculations for the group 11 monohalides

Tilo Söhnel; Holger Hermann; Peter Schwerdtfeger

doi:10.1021/jp046085y

Solid state density functional calculations for the group 11 monohalides

J Phys Chem B. 2005 Jan 13;109(1):526-31. doi: 10.1021/jp046085y.

Authors

Tilo Söhnel¹, Holger Hermann, Peter Schwerdtfeger

Affiliation

¹ Department of Chemistry, University of Auckland, Private Bag 92019, Auckland, New Zealand. t.soehnel@auckland.ac.nz

PMID: 16851044
DOI: 10.1021/jp046085y

Abstract

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.