Adsorption of Cs-O on Graphene: Modification of the Anderson–Newns Model for the Calculation of Work Function Variation

A modified Anderson–Newns (A–N) model for calculating the work function and the charge transfer of Cs-O-adsorbed graphene surface with the coverage of adsorbed particles is proposed. The calculation of the length of adsorption bond λ is optimized. The work function and the amount of charge transfer for different coverage of Cs-O molecules are calculated, and the calculated results variations are in reasonable agreement with the experimental data. As coverage θ increases, the amount of charge transfer Z decreases and the work function φ first decreases to a certain value and then increases slightly. When θ = 0.8, the work function φ reaches a minimum value of 0.7.