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Mulliken population charge transfer calculation quantumwise
Mulliken population charge transfer calculation quantumwise









This is inĮxcellent agreement with the difference in the measured work function Larger work function W of nickel compared to graphene. Surface, compared to the graphene layer, corresponding to a 0.6 eV We see that the vacuum level is 0.6 eV higher above the nickel 1 also shows the electrostatic profile along the In excellent quantitative agreement with recentĮxperimental observations Nagashio et al. The graphene, as well as of the contact area to the metal, We find that the contact resistance is independent of the orientation of Predictions will also be relevant for these systems. ( 2009) which is similar to the bondįormation between graphene and cobalt, palladium and titanium, thus, the theoretical Graphene forms a strongĬovalent bond with nickel Khomyakov et al. The graphene and the contact area between nickel and graphene. Metal-graphene contact geometries, where we vary the orientation of

mulliken population charge transfer calculation quantumwise

MULLIKEN POPULATION CHARGE TRANSFER CALCULATION QUANTUMWISE FREE

Transfer from a free suspended graphene sheet to a nickel contact through different We will present quantum transport calculations of the electron Paper we add new knowledge to the understanding of the graphene-metalĬontact by investigating the effect of covalent bond formation on theĬontact resistance. Transfer between metal and graphene on the contact Previous first-principles theoretical studies have focused on the effect of charge









Mulliken population charge transfer calculation quantumwise