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首页> 外文期刊>Applied Surface Science >Density functional theory study of small Ag cluster adsorbed on graphyne
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Density functional theory study of small Ag cluster adsorbed on graphyne

机译：石墨烯吸附小Ag团簇的密度泛函理论研究。

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Based on the density functional theory study, we investigated the adsorption behavior of small Ag-n nanoclusters (n = 1 to 4) on gamma-graphyne including the adsorption configurations with the minimum total energy, the charge transfer and charge density. The electronic properties including the band structure and density of states (DOS) were also discussed. The results indicated that Ag-2 cluster had the minimum adsorption energy and charge transfer which might result in difficult adsorption process. Except for Ag-2, all the introduction of Ag cluster exhibited n-type doping. For different Ag cluster, the interactions of atomic orbitals between Ag and C atom also varied. Our results can have certain guidance meaning for future study of the physical and chemical properties of modified graphyne or other monolayer materials.
机译：基于密度泛函理论研究，我们研究了小型Ag-n纳米团簇（n = 1至4）在γ-石墨烯上的吸附行为，包括具有最小总能量，电荷转移和电荷密度的吸附构型。还讨论了电子性能，包括能带结构和态密度（DOS）。结果表明，Ag-2簇具有最小的吸附能和电荷转移能力，可能导致吸附过程困难。除Ag-2外，所有引入的Ag团簇均表现出n型掺杂。对于不同的Ag簇，Ag和C原子之间原子轨道的相互作用也不同。我们的研究结果对未来研究改性石墨烯或其他单层材料的物理和化学性质具有一定的指导意义。

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