Abstract
Adsorption of Cadmium (Cd) on pristine and defective graphenes, including Stone–Wales (SW) defect and single vacancy (SV) defect, was studied by first-principles calculations. It is found that Cd adatom is weakly adsorbed on the pristine and SW defective graphene, while SV defect shows a substantial increase in the bonding with Cd adatom. Analysis of electronic density-of-state indicates that the effect of SV defect on the adsorption process can be mainly ascribed to the hybridisation between C-2p and Cd-5s orbitals. The results of charge density changes due to the Cd adsorption show the substantial amount of electrons are transferred from Cd to graphene, and the magnetic moment of substrate is increased after the adsorption of Cd. These experimental results suggest that SV graphene could be a good sensor for the detection of heavy metal ions.
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