Abstract
采用基于密度泛函理论的投影缀加波方法研究了Au、Ag、Cu吸附在缺陷石墨烯单侧和双侧的体系，对吸附体系的吸附能、磁性、电荷转移和电子结构进行了计算和分析.缺陷石墨烯吸附Au、Ag、Cu体系的吸附能比本征石墨烯增加2 eV以上，说明三种金属原子更容易吸附在缺陷位置；吸附体系的电荷密度差分和电子结构的结果表明， Au、Ag、Cu与缺陷石墨烯之间均为化学吸附.计算吸附体系的磁性发现，单侧吸附时三种吸附体系均有磁性，磁矩大约为1μB；双侧吸附时，三种吸附体系磁矩大约为2μB.
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