Abstrakt

Molecular properties of nanoscale fullerene based systems as a corrosion inhibitors

Abdel-Baset H.Mekky

The nanoscale C60 and some of its doped derivatives with some elements of group III and Vwas performed byDensity Functional Theory. EHOMO, ELUMO, energy gap (ÄE), and those parameters that give valuable information about the reactive behavior: the ionization potential (IP), electron affinities (EA), chemical potential (ì), electronegativity (÷), global hardness (ç), softness (S), electrophilic index (ù), the fraction of electrons transferred from the inhibitor molecule to the metallic atom(ÄN) and the backdonation (ÄE Back-donation) have been calculated using the DFT/B3LYPmethods with the 3-21G** basis set. The outcomes have shown that the (C60) could experience more honest functioning as a corrosion inhibitor by the substitution with heavier elements ongoing fromB to In and from N to Sb.