DFT Investigation of Adsorption of F2 Molecule on Pristine and defected Graphene
محل انتشار: بیستمین کنفرانس شیمی فیزیک ایران (IPCC۲۰)
سال انتشار: 1396
نوع سند: مقاله کنفرانسی
زبان: انگلیسی
مشاهده: 328
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شناسه ملی سند علمی:
ISPTC20_158
تاریخ نمایه سازی: 2 تیر 1397
چکیده مقاله:
We investigated fluorine adsorption on the pristine, double vacancy defected graphenes by using densityfunctional at B3LYP level of theory and 6–31G (d) as a basis set calculations in terms of geometric, energetic andelectronic properties. These processes also significantly change the electronic properties of complex by decreasing itsHOMO/LUMO energy gap and increasing the work function. The results were determined by comparing the defectgraphene with pure graphene showed that the graphene with defect is suitable than pure graphene for adsorption ofselected halogen. We believe that the obtained results may be helpful in several fields of study such as sensors,catalysts, and field emission investigations.
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نویسندگان
Zahra Rostami
Department of Chemistry, Payame Noor University (PNU), P.O. Box ۱۹۳۹۵-۳۶۹۷, Tehran, Iran
Tahmine Rastkhiz
Department of Chemistry, Payame Noor University (PNU), P.O. Box ۱۹۳۹۵-۳۶۹۷, Tehran, Iran
Hamed Soleymanabadi
Department of Chemistry, College of Science, Central Tehran Branch, Islamic Azad University, Tehran, Iran