The theoretical study of hydrazine in the presence of moisture doped single-walled carbon nanotube (SWCNT) where the donor state (DS) occurred in the electronic band structure, which has previously been reported. Herein, We reveal that the density functional theory (DFT) studies of pure hydrazine formed the hydrogen bond network (HBN) on SWCNT, leading to the n-type behavior. DFT approaches including van der Waals corrections were carried out to understand the specific configuration of hydrazine, which causes the occurrence of the DS. The electronic band structures are classified according to three groups. First, is the impurity state below the maximum valence state (ISBMVS). Second, is the impurity state close to (below) the maximum valence state (ISCMVS), and third, is the DS. The reduced density gradient (RDG) approach and the Bader charge analysis were used to address a specific hydrazine molecule, which caused the DS to occur. The NMR chemical shifts and UV–Vis spectroscopic parameters can be used for comparison with experiments to confirm the theoretical models.

先前已经报道过在存在湿气掺杂单壁碳纳米管（SWCNT）的情况下肼的理论研究，其中施主态（DS）出现在电子能带结构中。在这里，我们揭示了纯肼的密度泛函理论（DFT）研究在SWCNT上形成了氢键网络（HBN），从而导致了n型行为。进行了包括范德华校正在内的DFT方法，以了解肼的具体结构，这会导致DS的发生。电子带结构根据三组分类。首先，杂质状态低于最大价态（ISBMVS）。第二，是接近（低于）最大价态（ISCMVS）的杂质状态，第三是DS。降低密度梯度（RDG）方法和Bader电荷分析用于解决特定的肼分子，这导致DS发生。NMR化学位移和UV-Vis光谱参数可用于与实验进行比较以确认理论模型。