ADSORPTION MECHANISM AND STRUCTURAL INVESTIGATION OF DOPED C60 FULLERENES WITH PENTYLAMINE

Abstract

Interaction mechanisms of doped fullerenes and various types of molecules have been paid increasing attention. In this research, adsorption mechanism, structural and electronic properties, natural bond orbital (NBO) analysis between pentylamine (pa) and doped (Si or Al) C60 fullerenes were investigated by density functional theory (DFT). Results of bond order and binding energy (Eb) suggest that a chemisorption occurs between nitrogen atom of pa and silicon or aluminum atoms of doped fullerenes, the complexes yielded with higher Eb value in water media and the system of AlC59…pa in water was found as having the highest Eb value