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
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
