화학공학소재연구정보센터
Journal of Physical Chemistry A, Vol.115, No.25, 6986-6996, 2011
Structure of CO2 Adsorbed on the KCl(100) Surface
The structure and dynamics of the adsorbate CO2/KCl(100) from a diluted phase to a saturated monolayer have been investigated with He atom scattering (HAS), low-energy electron diffraction (LEED), and polarization dependent infrared spectroscopy (PIRS). Two adsorbate phases with different CO2 coverage have been found. The low-coverage phase is disordered at temperatures near 80 K and becomes at least partially ordered at lower temperatures, characterized by a (2 root 2x root 2)R45 degrees diffraction pattern. The saturated 2D phase has a high long-range order and exhibits (6 root 2x root 2)R45 degrees symmetry. Its isosteric heat of adsorption is 26 +/- 4 kJ mol(-1). According to PIRS, the molecules are oriented nearly parallel to the surface, the average tilt angle in the saturated monolayer phase is 10 degrees with respect to the surface plane. For both phases, structure models are proposed by means of potential calculations. For the saturated monolayer phase, a striped herringbone structure with 12 inequivalent molecules is deduced. The simulation of infrared spectra based on the proposed structures and the vibrational exciton approach gives reasonable agreement between experimental and simulated infrared spectra.