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Ab initio calculations within the density-functional theory formalism areperformed to investigate the ground state, electric charge doping, andelectronic properties of titanium and titanium dioxide monolayers adsorbed on agraphene surface. A new ground state structrure of Ti monolayer adsorbed ongraphene is reported which is shown to be stable up to T = 500 K. Effects dueto lower and higher Ti adatoms coverage are studied. We find that the adsorbedTi provides a strong n-type doping which supports recent experimentalobservations. On the other hand, TiO_2 can induce both p- and n-type doping inthe carbon monolayer depending on whether oxygen or titanium atoms are closestto the substrate. We identify the structures which are responsible for theexperimentally observed autocompensation mechanism that leads to the reversionof adsorbate effects after oxidation of the adsorbed Ti.

Adsorption of titanium and titanium dioxide on graphene: n and p-type doping