Van der Waals interaction of nitrobenzene with Pd (111)
Publish place: 20th Iranian Conference on the Chemistry of Physics
Publish Year: 1396
نوع سند: مقاله کنفرانسی
زبان: English
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شناسه ملی سند علمی:
ISPTC20_144
تاریخ نمایه سازی: 2 تیر 1397
Abstract:
Understanding the interaction of organic molecule on metal surfaces is important for a wide range oftechnological applications. In this study, the adsorption of nitrobenzene (NB) on Pd (111) surface in differentpositions is investigated. The most favorable adsorption site energetically was calculated with differentcorrected vdw-DF functional. To further explain this adsorption, the partial density of states (PDOS) and lowdincharges before and after adsorption are compared.
Keywords:
Authors
Zahra Tavangar
Faculty of chemistry Kashan University, Kashan, Iran
Zahra Haji Ahmadi
Faculty of chemistry Kashan University, Kashan, Iran