Formation of weakly bound, ordered adlayers of CO on rutile TiO2(110): a combined experimental and theoretical study.
作者： M Kunat , F Traeger , D Silber , H Qiu , Y Wang
DOI: 10.1063/1.3098318
关键词: Electronic structure 、 Atomic physics 、 High resolution electron energy loss spectroscopy 、 Monolayer 、 Chemistry 、 Chemical physics 、 Ab initio 、 Ab initio quantum chemistry methods 、 Electron energy loss spectroscopy 、 Thermal desorption spectroscopy 、 Binding energy
摘要: The adsorption of CO on the rutile TiO2(110) surface was investigated using He atom scattering (HAS), high resolution electron energy loss spectroscopy (HREELS), thermal desorption (TDS), and different types ab initio electronic structure calculations. experimental theoretical results allow to put forward a consistent picture for this rather complicated adsorbate system. At 70 K (2×1) adlayer with glide symmetry plane is formed, containing two molecules per unit cell which are tilted in alternate directions by about 20° relative normal. For density phase, calculations reveal substantial repulsion between neighboring lattice sites, accord detailed analysis TDS data. binding depends strongly coverage varies 0.20 eV saturated monolayer 0.36 isolated molecules. CO–CO leads half mole...
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