Theoretical study of the aggregation of d(10)-s(2) Au(I)-Tl(I) complexes in extended unsupported chains

Abstract

Model compounds are used to study the metallophilic attraction between gold and thallium atoms. Ab initio calculations on dimers and tetramers in different distributions of the minimal units are analyzed. An attraction is found for all models and there is a reasonable agreement between the experimental and theoretical geometries at the HF and MP2 levels.