شماره ركورد كنفرانس
4334
عنوان مقاله
Detection of the CO2 using C60-fullerene: A DFT and QTAIM study
پديدآورندگان
Mohammad abadi Zahra Department of Physics, Faculty of Science, Urmia University, Urmia, Iran , Golzan Mir Maqsood Department of Physics, Faculty of Science, Urmia University, Urmia, Iran , Nemati-Kande Ebrahim Department of Chemistry, Faculty of Science, Urmia University, Urmia, Iran
تعداد صفحه
1
كليدواژه
fullerene
سال انتشار
1396
عنوان كنفرانس
پنجمين گردهمايي بين المللي سالانه سيستم هاي ابعاد پايين
زبان مدرك
انگليسي
چكيده فارسي
In this work the density functional theory (DFT) and quantum theory of atoms in molecule (QTAIM) methods
were implemented to study the nature of the physical adsorption of the CO2 on C60-fullerene. The nature of the
BSSE corrected value of the adsorption energy of CO2 on C60 was estimated to be 38.04 KJ/mol which suggest
that C60 can be used a sensor for detection of the trace values of CO2
كشور
ايران
لينک به اين مدرک