| نویسندگان | زهرا توانگر,زهرا حاجی احمدی |
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| همایش | 20th Iranian Physical Chemistry Conference |
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| تاریخ برگزاری همایش | ۲۰۱۷-۸-۲۰ |
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| محل برگزاری همایش | اراک |
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| نوع ارائه | سخنرانی |
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| سطح همایش | ملی |
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چکیده مقاله
Understanding the interaction of organic molecule on metal surfaces is important for a wide range of
technological applications. In this study, the adsorption of nitrobenzene (NB) on Pd (111) surface in different
positions is investigated. The most favorable adsorption site energetically was calculated with different
corrected vdw-DF functional. To further explain this adsorption, the partial density of states (PDOS) and lowdin
charges before and after adsorption are compared.