Söhnel Tilo, Hermann Holger, Schwerdtfeger Peter
Department of Chemistry, University of Auckland, Private Bag 92019, Auckland, New Zealand.
J Phys Chem B. 2005 Jan 13;109(1):526-31. doi: 10.1021/jp046085y.
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.
第11族的一卤化物具有多种不同的固态结构和变体。卤化铜主要以立方闪锌矿结构结晶，而卤化银大多以岩盐变体形式存在。金化合物则完全不同，相对论效应使对称性从立方变为链状的AuX排列（X = F、Cl、Br、I），且金-金核间距较短。在此，我们通过标量相对论密度泛函理论对所有已知和观测到的实验结构的第11族固态卤化物，以及其他未知变体进行了系统研究，并比较了它们的相对稳定性。
