C2H4在Au/Ag/ cu -石墨烯上的吸附、电子和传感特性：密度泛函理论研究

IF 2.9 3区物理与天体物理 Q3 NANOSCIENCE & NANOTECHNOLOGY

Physica E-low-dimensional Systems & Nanostructures Pub Date : 2025-09-05 DOI:10.1016/j.physe.2025.116361

Weiyin Li , Ruiyong Shang , Hao Feng , Meng Wang , Tongli Wei

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引用次数: 0

摘要

基于密度泛函理论，研究了C2H4气体分子在Aun/Agn/Cun (n = 1-3)-石墨烯（Gp）基体上的吸附特性。结果表明，Aun/Agn/Cun （n = 1-3，除Ag原子外）簇在石墨烯上最稳定的加载位点为顶部位点，Ag原子在石墨烯上最稳定的加载位点为桥位。铜团簇被化学加载到石墨烯上，其余的团簇被物理加载到石墨烯上。C2H4在Ag-Gp上的吸附是物理吸附，C2H4通过生成新的化学键在其余体系上进行化学吸附。对C2H4分子的吸附能力依次为：Cu-Gp >； Au-Gp > Ag-Gp；Cu2-Gp > Ag2-Gp；Cu3-Gp > Ag3-Gp；在所研究的簇中，Au3-Gp体系对C2H4分子的吸附效果最强，负载ag簇的石墨烯对C2H4分子的吸附能力最低。Cu-Gp体系对C2H4的灵敏度最好，Ag-Gp体系对C2H4的恢复时间最快。

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Adsorption, electronic, and sensing properties of C2H4 on Au/Ag/Cu-graphene: A density functional theory study

The adsorption properties of C₂H₄ gas molecules on Au_n/Ag_n/Cu_n (n = 1–3)-graphene (Gp) substrates were investigated theoretically based on density functional theory. The results show that the most stable loading sites on graphene for Au_n/Ag_n/Cu_n (n = 1–3, except for the Ag atom) clusters are the top sites, and the most stable loading site on graphene for the Ag atom is the bridge site. The Cu clusters are chemically loaded onto graphene, and the remaining clusters are physically loaded onto graphene. The adsorption of C₂H₄ on Ag-Gp is physical, and C₂H₄ is chemically adsorbed on the remaining systems by generating a new chemical bond. The adsorption abilities for the C₂H₄ molecule are in the following order: Cu-Gp > Au-Gp > Ag-Gp; Au₂-Gp > Cu₂-Gp > Ag₂-Gp; Au₃-Gp > Cu₃-Gp > Ag₃-Gp. Among the clusters studied, the Au₃-Gp system has the strongest adsorption effect, and the Ag-cluster-loaded graphene shows the least adsorptive capacity for the C₂H₄ molecule. The Cu-Gp system has the best sensitivity and the Ag-Gp system has the fastest recovery time for C₂H₄.

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来源期刊

Physica E-low-dimensional Systems & Nanostructures 物理-纳米科技

CiteScore

7.30

自引率

6.10%

发文量

356

审稿时长

65 days

期刊介绍： Physica E: Low-dimensional systems and nanostructures contains papers and invited review articles on the fundamental and applied aspects of physics in low-dimensional electron systems, in semiconductor heterostructures, oxide interfaces, quantum wells and superlattices, quantum wires and dots, novel quantum states of matter such as topological insulators, and Weyl semimetals. Both theoretical and experimental contributions are invited. Topics suitable for publication in this journal include spin related phenomena, optical and transport properties, many-body effects, integer and fractional quantum Hall effects, quantum spin Hall effect, single electron effects and devices, Majorana fermions, and other novel phenomena. Keywords: • topological insulators/superconductors, majorana fermions, Wyel semimetals; • quantum and neuromorphic computing/quantum information physics and devices based on low dimensional systems; • layered superconductivity, low dimensional systems with superconducting proximity effect; • 2D materials such as transition metal dichalcogenides; • oxide heterostructures including ZnO, SrTiO3 etc; • carbon nanostructures (graphene, carbon nanotubes, diamond NV center, etc.) • quantum wells and superlattices; • quantum Hall effect, quantum spin Hall effect, quantum anomalous Hall effect; • optical- and phonons-related phenomena; • magnetic-semiconductor structures; • charge/spin-, magnon-, skyrmion-, Cooper pair- and majorana fermion- transport and tunneling; • ultra-fast nonlinear optical phenomena; • novel devices and applications (such as high performance sensor, solar cell, etc); • novel growth and fabrication techniques for nanostructures