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We investigated the adsorption of some famous ether molecules: Diethyl ether (DEE), Ethyl methyl ether (EME), and Dimethyl ether (DME) on the surface of pristine as well as Al-doped graphene using density functional theory (DFT) calculations to explore a highly sensitive sensor for them. Compared with the pristine graphene, the Al-doped graphene gives high adsorption energy and short intra-molecular...
We have studied the structure, adsorption energy, charge transfer and the electronic states of CO, CO2, H2O molecules on the surface of pristine and Al-doped graphene sheets using density functional theory calculations. The adsorption energies have been calculated for the most stable configurations of the molecules on the surface of pristine and Al-doped graphene. Our calculated adsorption energies...
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