Closed-shell interaction in silver and gold chlorides
Materials Science
2009-10-31 v1
Abstract
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.
Keywords
Cite
@article{arxiv.cond-mat/9806187,
title = {Closed-shell interaction in silver and gold chlorides},
author = {Klaus Doll and Pekka Pyykkoe and Hermann Stoll},
journal= {arXiv preprint arXiv:cond-mat/9806187},
year = {2009}
}
Comments
accepted by J. Chem. Phys