Halogen-Bridged Binuclear Metal Complexes Under Static Pressure

Abstract

Two contrasting observations for halogen ( x )-bridged binuclear platinum complexes R 4 [Pt 2 O 5 H 2 )X] n H 2 O are interpreted by finite-temperature Hartree-Fock calculations. Assuming pressure-induced simultaneous increases of the interdimer electron transfer and Coulomb repulsiion, we reveal that an applied pressure turns the initial charge-polarization state into a charge-density-wave state at high tmperatures, while the charge-density-wave stte oppositely declines with increasing pressure at low tempertures. We predict pressure-induced phase transitions in another family of MMX complexes, Pt 2 (CH 3 CS 2 ) 4 I, as well. MMX chain pressure-induced phase transition Peierls-Hubbard model