Chemisorption of a p-adsorbate on perovskites
作者： H. Kökten , Ş. Ellialtioğlu
DOI: 10.1016/0921-4526(94)90050-7
关键词: Tight binding 、 Perovskite (structure) 、 Chemical physics 、 Oxygen 、 Physical chemistry 、 Surface states 、 Interaction strength 、 Antibonding molecular orbital 、 Delocalized electron 、 Chemisorption
摘要: Abstract The chemisorption of an oxygen adatom on the (0 0 1) surface a perovskite crystal is examined parametrically. An empirical tight-binding method used in calculations. assumed to chemisorb head-on position cation and effects following parameters are investigated: orbital interaction Vp between cation, difference ΔEd self-energies bulk one, local perturbation ΔW0 self-energy that participated bond. As result shares delocalized states perovskite, addition two peaks appear next states, one below band being bonding state above it, antibonding state. change energy with adatom-surface strength has been investigated.
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