DFT Investigation C16Be8O8 nano–cage as selective nano–sensor for CO and NO gases
کد مقاله : 1341-PHYSCHEM20
نویسندگان:
لیلا نامداری *، زهرا رستمی
پیام نور خمدان
چکیده مقاله:
The molecular structure and properties of the C16Be8O8 nano–cage were analyzed, using DFT performed at B3LYP 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 NO molecules.The electrical conductivity of the cluster,arising from HOMO/LUMO energy gap, was more sensitive to CO gaseous 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 density of states .
کلیدواژه ها:
DFT; selective ; sensitive; nano–sensor
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