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Abstract
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The effect of the strain in thez-direction on the electronic properties and band-gap of graphene monoxide
(GMO) nano-sheet was investigated by the first principles calculations. The strain was simulated via the
oxygen–oxygen vertical distance in the range of 1.11 up to 3.31 Å fora¼124 and 1.05 up to 3.25 Å for
a¼130
. The results showed that the energy gap in the band structure of GMO could be varied in the
range of 0–1.71 eV. The studied properties were included density of states, band structure, molecular
orbital and the variations resulting from strains. The Mulliken population analyses and charge density
differences were also computed and discussed. The variations in the band gap and other properties were
interpreted in terms of the orbital overlapping, orbital populations and geometrical variations.
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