Calculations of The Effectof Poly-hydroxyl Subgroups on the Electronic Properties of Fullerene C60 CageUsing B3LYP-DFT
Abstract
Present work focuses on employing the density functional theory with the B3LYP hybrid functional and 6-31G basis sets to study the effects of the addition of poly-hydroxyl subgroups on the electronic properties of fullerene C60 cage molecule. We used the Koopman,s method to calculate some important electronic variables, such as, the ionization energy, electron affinity and electronegativity. The results showed the location and the subgroups number of hydroxyl in fullerene molecule effect on the calculated energies. The addition of the hydroxyl reduces the energy gap, means we construct new molecular electronic structureswhich can be used in many applications of the organic molecular electronics.
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Copyright (c) 2016 Angham Hazim Hussein, H. I. Abbood
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