论文标题
金属吸附的硅的基本特性:DFT研究
Fundamental Properties of Metal-Adsorbed Silicene: A DFT Study
论文作者
论文摘要
钠,镁和铝原子量分别以3s的含量为3s,$ 3S^2 $和($ 3S^2 $,3p)轨道具有一个,两个和三价电子,非常适合我们帮助我们理解insorpting诱发的多样性现象。在这项研究中,通过第一原理方法的平均值研究了金属(Na/mg/al)吸附石墨烯系统的揭示特性。考虑到单侧和双侧化学吸附案例,各种ADATOM浓度,空心/顶/山谷/桥接位置以及扣结构。空心和山谷的吸附物分别对应于Na/mg和Al情况,它们在Moire超晶格中创建了极其均匀的环境。如Na/mg/al-al-Ol-Ompers带,空间电荷密度分布和轨道预测的状态密度(DOS)所示,这导致Na/mg/al-Si键的各种轨道杂交(DOS)。在三种金属 - 阿德代植物的吸附物中,Al-Ads吸附构型具有最强的化学修饰。铁磁构型仅在特定的MG和AL-ADSORPTIONS中生存,而不是NA-CASE生存。理论预测可以通过实验测量来验证,并包括最新的潜在应用。此外,还讨论了与石墨烯相关系统的重要相似性和差异。
Sodium, magnesium and aluminum adatoms, which, respectively, possess one, two and three valence electrons in terms of 3s, $3s^2$, and ($3s^2$, 3p) orbitals, are very suitable for helping us understand the adsorption-induced diverse phenomena. In this study, the revealing properties of metal (Na/Mg/Al)-adsorbed graphene systems are investigated by mean of the first-principles method. The single- and double-side chemisorption cases, the various adatom concentrations, the hollow/top/valley/bridge sites, and the buckled structures are taken into account. The hollow and valley adsorptions, which, respectively, correspond to the Na/Mg and Al cases, create the extremely non-uniform environments within the Moire superlattices. This lead to diverse orbital hybridizations in Na/Mg/Al-Si bonds, as indicated from the Na/Mg/Al-dominated bands, the spatial charge density distributions and the orbital-projected density of states (DOS). Among three kinds of metal-adatom adsorptions, the Al-adsorption configurations present the strongest chemical modifications. The ferromagnetic configurations are shown to only survive in the specific Mg- and Al-adsorptions, but not the Na-cases. The theoretical predictions could be validated by experimental measurements and the up-to-date potential applications are included. Furthermore, the important similarities and differences with the graphene-related systems are also discussed.