Theoretical Study on the Absorption of some Metal Oxides on Fullerene C60 as Potential Detectors for NO2

Combination of fullerene and metal oxides (MOx) are interesting, not only because they display the individual properties of fullerene and of MOx nanoparticles, but they may also exhibit synergetic properties that are advantageous for gas sensing applications. In the present work, the adsorption of some different MOxs on fullerene C60, and NO2 sensing properties of these complexes, have been theoretically studied. All quantum mechanical computations have been carried out using Gaussian G09, employing DFT method at B3LYP/6-31G(d) level. NBO theory have been used for analysis of the charge transfers during NO2 adsorption. The results show that MOx/C60 complexes are much stronger adsorbent for the NO2 than the C60 is. It is also expected that these complexes have more optical and electrical sensitivity in the selectivity of gases, including NO2.