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.

提出了一种改进的Anderson-Newns（A–N）模型，用于计算功函数和Cs-O吸附的石墨烯表面的电荷转移以及被吸附颗粒的覆盖范围。优化了吸附键λ的长度的计算。计算了Cs-O分子不同覆盖率的功函数和电荷转移量，计算结果的变化与实验数据基本吻合。随着覆盖角θ的增大，电荷转移量Z减小，并且功函数φ首先减小至特定值，然后略微增大。当θ  ＝ 0.8时，功函数φ达到最小值0.7。