Abstract The adsorption effects of small molecules (H2O, CO, NH3, NO2) and large molecules (Tetracyanoquinodimethane (TCNQ) and Tetrafluoro-tetracyanoquinodimethane (F4TCNQ)) on electronic and magnetic properties of two triangular graphene antidot lattices (GALs), [10, 3, 6]RTA and [10, 5]ETA, are investigated by means of first-principles calculations. We find that CO, NO2, TCNQ, and F4TCNQ molecules are chemisorbed by both antidots, whereas NH3 is physisorbed (chemisorbed) by [10, 5]ETA ([10, 3, 6]RTA) structure. H2O, CO, NH3 molecules reveal no significant effect on electronic and magnetic properties of these antidot structures. The adsorbed NO2 molecules affect the energy gap of GALs by changing their electronic structure from semiconducting to half-metal nature. This suggests that both GALs can act as efficient NO2 sensors. The adsorption of TCNQ and F4TCNQ molecules on GALs induces flat bands in the vicinity of the Fermi energy and also turn the electronic structure of antidot lattices to half-metallicity. Among the small and large molecules, NO2 molecules induce the most total magnetic moment, paving the way to make magnetic GAL-based devices.

中文翻译：

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气体吸附对三角形石墨烯反点晶格电子和磁性的影响

摘要 小分子（H2O、CO、NH3、NO2）和大分子（四氰基醌二甲烷（TCNQ）和四氟-四氰基醌二甲烷（F4TCNQ））对两个三角形石墨烯解点晶格（GAL）的电子和磁性的吸附作用，[10， 3, 6] RTA 和 [10, 5] ETA，通过第一性原理计算进行研究。我们发现 CO、NO2、TCNQ 和 F4TCNQ 分子被这两种解毒剂化学吸附，而 NH3 被 [10, 5] ETA ([10, 3, 6] RTA) 结构物理吸附（化学吸附）。H2O、CO、NH3 分子对这些解点结构的电子和磁性没有显着影响。吸附的 NO2 分子通过将 GAL 的电子结构从半导体性质转变为半金属性质来影响 GAL 的能隙。这表明两种 GAL 都可以作为有效的 NO2 传感器。TCNQ 和 F4TCNQ 分子在 GAL 上的吸附在费米能量附近诱导平坦带，并将反点晶格的电子结构转变为半金属性。在小分子和大分子中，NO2 分子引起的总磁矩最大，为制造基于 GAL 的磁性器件铺平了道路。