پديدآورندگان :
Ghaffari Marjan ghafarimarjan@stu.yazd.ac.ir Department of Chemistry, Yazd University, Yazd, Iran, , Mohammadi-Manesha Hossein Department of Chemistry, Yazd University, Yazd, Iran, , Kalantari Fotoohb Forough f_kalantari_f@iauyazd.ac.ir Department of chemistry, Yazd branch, Islamic Azad University, Yazd, Iran
كليدواژه :
Density functional theory , SWCNT , HCONH2 adsorption , Electronic structure
چكيده فارسي :
Adsorption of formamide (HCONH2,FM) molecule on (8,0) single-walled carbon nanotube (SWCNT) was studied by density functional theory (DFT) method. The FM molecule was adsorbed from the oxygen side on C1 atom of nanotube and its geometric structure and electronic properties before and after FM adsorption were investigated
