中文摘要：

采用基于密度泛函的色散修正方法研究了Li、Na、K、Rb吸附在单空位缺陷（SV）双层石墨烯（BLG）表面的体系，对吸附体系的晶体结构、吸附能、电荷转移、扩散行为和电子结构进行了计算和分析。结果表明，碱金属原子更容易吸附在缺陷区域空位上方；使BLG平均层间距减少了0．0100—0．0137nm；吸附体系的Bader电荷、电荷密度差分和电子结构的计算结果表明，碱金属原子与BLG之间结合属于离子键。通过计算扩散能垒发现，脱离缺陷所需激活能比朝向缺陷扩散的能垒大0．300-0．640eV，表明SV缺陷能够捕获Li、Na、K、Rb原子。

英文摘要：

The adsorptions of Li, Na, K and Rb atoms on the bilayer graphene （BLG） with single vacancy （SV） defects were studied based on the density functional theory （DFF） with the dispersion correction method, and the crystal structures, adsorption energies, charge transfer, migration process and electronic properties for the adsorption systems were calculated and analyzed. It is indicated that for alkali-metal atoms the most stable site is above the vacancy, the average inter/ayer distances are found to decrease by 0. 010043. 0137 nm after adsorptions. Calculations of the Bader charge, charge density differences and electronic structures show that the interactions between alkali-metal atoms and defective BLG are ionic. The calculations show that activation energies for migration toward to the defective region are 0. 30043. 640 eV larger than the cases for the opposite direction, indicating that Li, Na, K and Rb atoms can be captured by the SV defects.