Silicane nanosheet (SiNS-hydrogenated version of silicene nanosheet) is employed as a base component in the current study to determine the presence of the halomethanes like fluoromethane, chloromethane, bromomethane, and iodomethane in the environment. The feasibility of the base component to sustain the physical modifications (upon the adsorption of the target vapors) is examined with the help of formation energy. In order to validate our suggestion of utilizing SiNS as a base component to detect halomethanes, electronic characteristics namely the band structure, electron density and projected density of states spectrum and surface assimilating features like the average energy gap variation, surface assimilation energy and Bader charge transfer are computed for pristine and halomethane adsorbed SiNS. The indispensable parameters estimated are compared, and the validity of our suggestion is confirmed in the current report.

Graphic Abstract

中文翻译：

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硅烷片上卤甲烷的吸附研究：第一个原理。

在当前的研究中，将硅烷纳米片（SiNS纳米片的SiNS氢化版）用作基础组分，以确定环境中是否存在卤代甲烷，例如氟甲烷，氯甲烷，溴甲烷和碘甲烷。在地层能量的帮助下，检验了基础组分维持物理改性（在吸附目标蒸气时）的可行性。为了验证我们建议使用SiNS作为检测卤代甲烷的基础组分，电子特征即能带结构，电子密度和状态的预计密度谱以及表面同化特征（例如平均能隙变化，表面同化能和Bader电荷转移）计算原始和卤代甲烷吸附的SiNS。

图形摘要