Adsorption on the surface of ionic crystals and the effect of applied electric field |
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| Institution: | 1. Mechanical Engineering Department, College of Engineering, Najran University, P.O. Box (1988), Najran 61441, Saudi Arabia;2. Department of Mechanical Engineering, Eastern Mediterranean University, TRNC, via Mersin 10, Turkey;3. Department of Medical Research, China Medical University Hospital, China Medical University, Taichung, Taiwan;4. Department of Mechanical Engineering, Zakir Husain College of Engineering and Technology, Aligarh Muslim University, Aligarh 202002, India |
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| Abstract: | Adsorption of molecules on an ideal surface of ionic crystals and the effect of an external uniform electric field on this process have been investigated using a model Hamiltonian, which takes account of the Coulomb interaction between electrons and atomic cores of the system under consideration, all valence orbitals of the admolecule, as well as their nonorthogonality to the crystal wavefunctions, the substrate band structure. The binding energy as a function of the adsorbate-to-substrate distance is calculated for H2O and CO on NaCl and MgO (001) surfaces. The main attention is focused on the contributions of admolecule-substrate interaction of various types to the binding energy. |
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