Substrate mediated stabilization of methylphosphonic acid on ZnO non-polar surfaces' |
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Authors: | XQ Shi H Xu MA Van Hove NH Moreira AL Rosa Th Frauenheim |
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Institution: | 1. Department of Physics and Materials Science, City University of Hong Kong, Hong Kong, China;2. BCCMS, University of Bremen, Am Fallturm 1, 28359 Bremen, Germany |
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Abstract: | The adsorption of methylphosphonic acid (MPA, formula CH3–PO3H2) on ZnO(10-10) surfaces has been investigated by first-principles density-functional total energy calculations. We show that substrate mediated interactions between co-adsorbates can significantly affect the binding energy of MPA on the ZnO surface, which leads to a preferential molecular dimer assembly along the polar 0001] direction (i.e. along the Zn–O dimer direction). We propose that this is caused by a local charge compensation mechanism due to the relaxation of the ZnO surface and suggest that this concept can be applied to other adsorbates on metal oxide surfaces with metal–oxygen dimers. |
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