ADSORPTION MECHANISM AND STRUCTURAL INVESTIGATION OF DOPED C60 FULLERENES WİTH PENTYLAMINE

Year 2017, Volume: 18 Issue: 2, 398 - 402, 30.06.2017

Metin Bilge

https://doi.org/10.18038/aubtda.281646

Abstract

Interaction mechanisms of doped fullerenes and various types of
molecules have been paid increasing attention. In this research, absorption
mechanism, structural and electronic properties, natural bond orbital analysis between
pentylamine (pa) and doped (Si or Al) C₆₀ fullerenes were investigated
by quantum mechanical calculations. Bond order and binding energy results
suggest that a chemisorption occur between nitrogen atom of pa and silicon/aluminum
atoms of fullerene cages, examined complexes yielded with higher binding energy
in water media and the system of AlC₅₉…pa in water was found as
having the highest binding energy.

Keywords

Adsorption mechanism, Doped C60 fullerene, NBO, DFT

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