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The electron correlation and the relativistic effects in M 2 Po (M = Cu, Ag, Au) systems are studied at the HF, MP2 and CCSD theoretical levels with pseudopotential. The investigation reveals that the M 2 Po (M = Cu, Ag, Au) systems have a bent structure of C 2v symmetry, and the weak attraction between heavy metal atoms is caused by electron correlation effects and strengthened by relativistic effects. Nearby the equilibrium point, the attraction is expressed as an angular force and estimated quantitatively by introducing a kind of simple classical model.

The geometries of the most stable isomers of gold telluride systems AuTe, Au2Te, and AuTe2 are determined using the MP2 method. The aspect of gold—telluride interaction, the electron correlation, and relativistic effects on geometry and stability are investigated at the MP2 and CCSD(T) theoretical levels. The results show that the electron correlation and relativistic effects are responsible not only for gold—gold attraction but also for additional gold—telluride interaction. The gold—telluride interaction is strong enough to modify the known pattern of bare gold clusters. Both effects are essential for determining the geometry and relative stability of this type of systems.