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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Barraza-Jimenez, D., Flores-Hidalgo, M. A., & Galvan, D. H. (2014). Theoretical study of bi layer graphene used as gas detector. In Challenges and Advances in Computational Chemistry and Physics (Vol. 16, pp. 281–287). Springer. https://doi.org/10.1007/978-94-017-8848-9_11
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