Chemical Physics Letters, Vol.475, No.1-3, 44-48, 2009
Realization of the bond order wave (BOW) phase of extended Hubbard models in Rb-TCNQ(II)
Rb-TCNQ(II) is shown to be a realization of the BOW phase of half-filled extended Hubbard models. The BOW phase has a regular array of sites with inversion (C-i) symmetry, a finite magnetic gap E-m and broken electronic C-i symmetry. The phase is conditionally stable against dimerization for linear electron-phonon (e-ph) coupling. At 100 K, Rb-TCNQ(II) crystals have regular TCNQ stacks at C-i centers, negligible spin susceptibility that indicates finite E-m, and infrared (ir) spectra that indicate broken C-i symmetry. The 100 and 295 K crystal structures rule out a dimerization transition around 220 K that had previously been inferred from magnetic and ir data. (c) 2009 Elsevier B.V. All rights reserved.