Abstract
A theoretical study was performed in a bilayer graphene when a CO molecule was located over one sheet. The geometry was relaxed using Density Functional Theory with B97-D functional and 6-31G (d) basis set, both implemented in the Gaussian 09 computer package. In contrast to the infinite graphene sheet which is a zero-gap semiconductor. When irradiated with C+ ions, the energy gap changes to 1.618 eV. While when the CO molecule is located above the circumcoronene, the HOMO-LUMO gap changes to 1.612 eV, an indication that the molecule had been adsorbed.
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