DFT Investigation C16Be8O8 nano–cage as selective nano–sensor for CO and NO gases
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_156
تاریخ نمایه سازی: 2 تیر 1397
Abstract:
The molecular structure and properties of the C16Be8O8 nano–cage were analyzed, using DFT performed atB3LYP level of theory and 6–31G (d) as a basis set.More changes in the electrical conductivity of the cluster occurred,in effect of CO adsorption. C16Be8O8 nano–cluster could be potentially used as a selective nano–sensor for CO and NOmolecules.The electrical conductivity of the cluster,arising from HOMO/LUMO energy gap, was more sensitive to COgaseous molecule rather than NO one, indicating that the heterogeneous C16Be8O8 nano–cage may be potential nano–sensor for CO and NO molecule. These findings were specified by analyzing the characteristics in the electron densityof states.
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Authors
Zahra Rostami
Department of Chemistry, Payame Noor University (PNU), P.O. Box ۱۹۳۹۵-۳۶۹۷, Tehran, Iran
Leyla Namdari
Department of Chemistry, Payame Noor University (PNU), P.O. Box ۱۹۳۹۵-۳۶۹۷, Tehran, Iran