A localized vision of Li-graphene interaction.

M. A. ROMERO; ADALBERTO IGLESIAS; EDITH C. GOLDBERG

San Carlos de Bariloche

Encuentro; • X Encuentro CNEA Superficies y Materiales Nanoestructurados; 2010

A theoretical study of the problem of adsorbates on graphene is performed. The atom-surface system is described by considering the expansion of the graphene eigenstates in the C atomic orbitals within the Anderson model framework. In this way the whole features of the electronic band structure joined to the chemical properties of the interacting atoms determine the resonant charge exchange between adsorbate and graphene. Different situations related with the intra-atomic Coulomb repulsion term (U) are analyzed: zero, infinite and finite U values. Green function techniques and the equation of motion method are used to determine physical magnitudes of interest like the projected spectral density, the valence occupation, the level width of the resonance. The effect of the interferences between the C atoms which are able of interacting with the adsorbate is examined.A theoretical study of the problem of adsorbates on graphene is performed. The atom-surface system is described by considering the expansion of the graphene eigenstates in the C atomic orbitals within the Anderson model framework. In this way the whole features of the electronic band structure joined to the chemical properties of the interacting atoms determine the resonant charge exchange between adsorbate and graphene. Different situations related with the intra-atomic Coulomb repulsion term (U) are analyzed: zero, infinite and finite U values. Green function techniques and the equation of motion method are used to determine physical magnitudes of interest like the projected spectral density, the valence occupation, the level width of the resonance. The effect of the interferences between the C atoms which are able of interacting with the adsorbate is examined.