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Interaction properties of benzyl chloride and chlorobenzene on violet phosphorene sheets – A first-principles perception
Computational and Theoretical Chemistry ( IF 2.8 ) Pub Date : 2019-08-23 , DOI: 10.1016/j.comptc.2019.112563
R. Bhuvaneswari , V. Nagarajan , R. Chandiramouli

In the present model, we aim to sense the availability of organic compounds, benzyl chloride and chlorobenzene with the help of violet phosphorene (VP). In order to enunciate the utilization of VP as a chief component in detecting the aforementioned volatile organic compounds, ATK-VNL package is applied to scrutinize the geometric and electronic attributes of VP. The electronic properties like band structure, electron density and projected density of states (DOS) spectrum are estimated for pristine and organic compounds surface assimilated VP. Initially, the stability of VP is affirmed with the aid of formation energy and the work is carried out. In addition, the surface assimilating parameters like average energy gap variation, Bader charge transfer, and adsorption energy are computed to validate our proposed work. As a whole, this work ensures the employment of VP as a base component to detect the availability of volatile organic compounds benzyl chloride and chlorobenzene.



中文翻译:

苄基氯和氯苯在紫光磷片上的相互作用特性–第一性原理

在本模型中,我们旨在借助紫色磷光体(VP)感测有机化合物,苄基氯和氯苯的可用性。为了阐明利用VP作为检测上述挥发性有机化合物的主要成分,ATK-VNL封装用于检查VP的几何和电子属性。估算了原始和有机化合物表面同化VP的电子性质,如能带结构,电子密度和状态投影密度(DOS)光谱。最初,借助地层能量确定VP的稳定性,并进行工作。此外,计算了表面同化参数,例如平均能隙变化,Bader电荷转移和吸附能,以验证我们提出的工作。整体而言

更新日期:2019-08-23
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