Azar Mohasseb

[ 1 ] - Adsorption of Tetryl on the Surface of Carbon Nanocone: A Theoretical Investigation

 In this paper, the performance of carbon nanocone as an ideal adsorbent and sensing material for tetryl was investigated by density functional theory. For this aim, the structures of tetryl, carbon nanocone and their complexes were optimized geometrically. Afterwards, IR and FMO computations were done on them. The obtained thermodynamic parameters showed the interaction of car...