Bending Of Adsorbed FCN And FNC Molecules Induced By The Renner-Teller Effect

Abstract

Abstract It is shown that the bending of FCN and FNC molecules adsorbed on Si (100) - (2 × 1) surface, is due to the Renner-Teller effect induced by the orbital charge transfers by adsorption. From ab initio calculations of free FCN and FNC and the molecules adsorbed on the model Si9H12 cluster, the orbital charge transfers to and from the molecules were calculated, the vibronic coupling constants were estimated, and the curvature K of the adiabatic potentials for the bending coordinate of adsorbed molecules was evaluated. Calculations show that for both side-on adsorbed species, as well as for end-on adsorbed FNC molecule K<0 that leads to their bending. For the end-on adsorbed FCN K>0, and this molecule remains linear