Closed-shell interaction in silver and gold chlorides

Details Closed-shell interaction in silver and gold chlorides Closed-shell interaction in silver and gold chlorides

1998-06-16

arxiv.org/abs/cond-mat/9806187v1

Physics

Condensed Matter

Materials Science

accepted by J. Chem. Phys

Scientific paper

10.1063/1.476801

Hartree-Fock and coupled-cluster calculations have been performed for cubic AgCl and for AuCl having a cubic or the observed structure with space group I4_1/amd. Cohesive energies and lattice constants are in excellent agreement with experiment for AgCl; for AuCl we find good agreement, and the experimental structure is correctly predicted to be lower in energy than the cubic one. Electron-correlation effects on lattice constants are very large, of up to 0.8 \AA for cubic AuCl. We especially discuss the strength of the closed-shell interactions, and for the first time a quantitative analysis of the so-called "aurophilic" Au(I)-Au(I) interaction is presented in solids.

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