甲基萘和萘在 P-锗烷薄片上的吸附属性--DFT 展望

IF 2.1 4区 化学 Q3 CHEMISTRY, MULTIDISCIPLINARY Structural Chemistry Pub Date : 2024-02-07 DOI:10.1007/s11224-024-02285-6
M. S. Jyothi, V. Nagarajan, R. Chandiramouli
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引用次数: 0

摘要

基于密度泛函理论方法,探讨了甲基萘和萘分子在 P-Germanane 薄片上的吸附属性。根据形成能和声子能带谱确定了新型 P-Germanane 的稳定性。稳定的 P-Germanane 显示出 3.944 eV 的带隙。计算得出的吸附能推断出甲基萘和萘在 P-Germanane 薄片上的物理吸附。电荷转移表明,P-锗烷薄片是电子的供体,而目标分子则是受体。根据能带结构、PDOS 光谱和电子密度差图推断,甲基萘和萘的吸附会改变 P-Germanane 片的电子属性。我们确定了 1-甲基萘和萘在 P-锗烷上吸附时的全局极值位置,将其命名为桥位、八位和四位,并探讨了这些位置的吸附属性。结果发现,萘在 P-锗烷上的四位点取向的吸附能和相对能隙变化最大。研究结果表明,P-锗烷薄片可用作检测甲基萘和萘分子的吸附基底。
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Adsorption attributes of methyl naphthalene and naphthalene on P-Germanane sheets–a DFT outlook

The adsorption attributes of methyl naphthalene and naphthalene molecules on P-Germanane sheets are explored based on the density functional theory method. The novel P-Germanane stability is established based on formation energy and phonon band spectrum. The stable P-Germanane exhibits a band gap of 3.944 eV. The calculated adsorption energy infers that methyl naphthalene and naphthalene are physisorbed on P-Germanane sheets. The charge transfer reveals that P-Germanane sheets behave as donors of electrons and target molecules behave as acceptors. The electronic attributes of P-Germanane sheets get altered owing to methyl naphthalene and naphthalene adsorption inferred from the band structure, PDOS spectrum, and electron density difference diagrams. We identified global minima position upon adsorption of 1-methylnaphthalene, and naphthalene on P-Germanane, which are named as bridge, octal, and tetra sites and adsorption attributes are explored in these sites. The adsorption energy and relative energy gap variation are noticed to be maximum for tetra site orientation of naphthalene on P-Germanane. The outcome exposes that P-Germanane sheets can be used as adsorption substrates for the detection of methyl naphthalene and naphthalene molecules.

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来源期刊
Structural Chemistry
Structural Chemistry 化学-化学综合
CiteScore
3.80
自引率
11.80%
发文量
227
审稿时长
3.7 months
期刊介绍: Structural Chemistry is an international forum for the publication of peer-reviewed original research papers that cover the condensed and gaseous states of matter and involve numerous techniques for the determination of structure and energetics, their results, and the conclusions derived from these studies. The journal overcomes the unnatural separation in the current literature among the areas of structure determination, energetics, and applications, as well as builds a bridge to other chemical disciplines. Ist comprehensive coverage encompasses broad discussion of results, observation of relationships among various properties, and the description and application of structure and energy information in all domains of chemistry. We welcome the broadest range of accounts of research in structural chemistry involving the discussion of methodologies and structures,experimental, theoretical, and computational, and their combinations. We encourage discussions of structural information collected for their chemicaland biological significance.
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