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Link prediction with graph convolutional network by integrating local similarity and clustering coefficient 结合局部相似度和聚类系数的图卷积网络链接预测
IF 2.6 3区 物理与天体物理 Q2 PHYSICS, MULTIDISCIPLINARY Pub Date : 2025-12-25 DOI: 10.1016/j.physleta.2025.131292
Qin-Cheng Yang , Hong-Jue Wang , Zhao-Long Hu , Xiang-Bin Zhu , Jianmin Han , Yi-Zhen Huang , Minglu Li
Despite the existence of several Graph Convolutional Network (GCN) learning algorithms designed to embed high-order structural information, most are primarily tailored for node classification and suffer from limited interpretability. To address this gap, we propose a GCN learning methodology with enhanced interpretability that embeds high-order structure information specifically for the purpose of link prediction. This paper investigates the relationship between the clustering coefficient of network structure and the link prediction performance of GCNs from both theoretical and empirical perspectives. Our analysis reveals that link prediction accuracy exhibits an approximately linear correlation with various node similarity metrics. This finding uncovers a strong association between the proportion of common neighbors shared by node pairs and the correlation of features learned by the GCN. Building on this insight, we develop a novel strategy that enhances GCN’s link prediction capability by leveraging local node similarity, thereby improving the model’s interpretability. Extensive experiments on both real-world and synthetic networks demonstrate the effectiveness of our approach.
尽管存在几种旨在嵌入高阶结构信息的图卷积网络(GCN)学习算法,但大多数算法主要是为节点分类而定制的,并且可解释性有限。为了解决这一差距,我们提出了一种具有增强可解释性的GCN学习方法,该方法嵌入了高阶结构信息,专门用于链接预测。本文从理论和实证两方面研究了网络结构聚类系数与GCNs链路预测性能之间的关系。我们的分析表明,链路预测精度与各种节点相似度指标呈近似线性相关。这一发现揭示了节点对共享的共同邻居的比例与GCN学习到的特征的相关性之间存在很强的关联。在此基础上,我们开发了一种新的策略,通过利用本地节点相似性来增强GCN的链路预测能力,从而提高模型的可解释性。在现实世界和合成网络上进行的大量实验证明了我们方法的有效性。
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引用次数: 0
Reputation-based feedback in adaptive small-world network: Network dynamic reorganization and strategy optimization 基于声誉的自适应小世界网络反馈:网络动态重组与策略优化
IF 2.6 3区 物理与天体物理 Q2 PHYSICS, MULTIDISCIPLINARY Pub Date : 2025-12-25 DOI: 10.1016/j.physleta.2025.131291
Qiqi Guo , Wangyong Lv , Zhehao Sun , Chengyan Liu , Binyan Xiong , Hailiang Liu
In real-world social games, the interaction relationships among individuals evolve dynamically. In particular, interactions involving low-benefit or low-reputation partners are often difficult to maintain in the long term, yet it is also necessary to consider that such individuals may generate substantial benefits in the future. Traditional reputation update mechanisms typically rely only on past reputation and current strategy; however, frequent strategy switching can also influence reputation, and the magnitude of reputation change differs across individuals with different reputation levels when they choose to cooperate or defect. Considering these factors, this study employs an adaptive small-world network to characterize interaction patterns under the Snowdrift Game, the Prisoner’s Dilemma, and the Stag Hunt Game. Under a newly designed reputation update mechanism, we construct a model that incorporates dynamic disconnection, reconnection, and strategy evolution, aiming to optimize the network’s structural connections and strategic choices. The results show that across all three games, the adaptive network can effectively drive the system toward a stable state of full cooperation, especially under lower payoff ratios. The initial number of neighbors and the parameters of the reputation update mechanism significantly influence the cooperation rate, and the proportion of interactions among cooperators is closely correlated with overall cooperation levels. Potential irrational factors embedded in the network update mechanism exert a certain impact on the average fitness of strategies. When the network size becomes large, the cooperation rate exhibits strong robustness with respect to network scale.
在现实世界的社交游戏中,个体之间的互动关系是动态发展的。特别是,涉及低利益或低声誉伙伴的互动往往难以长期维持,但也有必要考虑到这些个体可能在未来产生实质性利益。传统的声誉更新机制通常只依赖于过去的声誉和当前的策略;然而,频繁的策略转换也会影响声誉,并且在不同声誉水平的个体中,当他们选择合作或背叛时,声誉变化的幅度是不同的。考虑到这些因素,本研究采用自适应小世界网络来表征雪堆博弈、囚徒困境和猎鹿博弈下的互动模式。在新设计的信誉更新机制下,我们构建了一个包含动态断开、重新连接和策略演化的模型,旨在优化网络的结构连接和策略选择。结果表明,在三种博弈中,自适应网络都能有效地将系统推向完全合作的稳定状态,特别是在低收益比下。初始邻居数量和信誉更新机制参数对合作率有显著影响,合作伙伴之间的互动比例与整体合作水平密切相关。网络更新机制中潜在的不合理因素对策略的平均适应度有一定的影响。当网络规模变大时,合作率对网络规模表现出较强的鲁棒性。
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引用次数: 0
Parameter estimation in Müntz-Legendre polynomial approximation for non-instantaneous impulsive stochastic fractional integro-differential equations with fractional Brownian motion 具有分数阶布朗运动的非瞬时脉冲随机分数阶积分微分方程的m<s:1> ntz- legendre多项式近似的参数估计
IF 2.6 3区 物理与天体物理 Q2 PHYSICS, MULTIDISCIPLINARY Pub Date : 2025-12-24 DOI: 10.1016/j.physleta.2025.131261
Abdullah Abdullah , Mohit Verma , Kottakkaran S. Nisar
The objective of this article is to solve the non-instantaneous impulsive stochastic fractional integro-differential equation with fractional Brownian motion (NISF-FBM) using the Müntz-Legendre polynomial. To achieve this, deterministic and stochastic operational matrices of integration and differentiation of integral and fractional orders are derived for the Müntz-Legendre polynomial. In addition, we used the differential evolution method to determine the best estimate parameter in the Müntz-Legendre polynomial. A convergence analysis of the proposed method is also presented. Finally, a number of test cases are provided to illustrate the accuracy and efficiency of the suggested approach.
本文的目的是利用m ntz- legendre多项式求解非瞬时脉冲随机分数阶布朗运动积分微分方程(NISF-FBM)。为了达到这个目的,我们导出了m ntz- legendre多项式的积分和微分的确定性和随机运算矩阵。此外,我们使用微分进化方法确定了m ntz- legendre多项式中的最佳估计参数。最后给出了该方法的收敛性分析。最后,提供了一些测试用例来说明所建议方法的准确性和效率。
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引用次数: 0
Transmission and stability of surface solitons in a Jacobi elliptic potential 雅可比椭圆势中表面孤子的传输与稳定性
IF 2.6 3区 物理与天体物理 Q2 PHYSICS, MULTIDISCIPLINARY Pub Date : 2025-12-24 DOI: 10.1016/j.physleta.2025.131290
Huilian Wei , Zaidong Li , Tianfu Xu
We investigate the stability and transmission of surface solitons in a Jacobi elliptic sine potential with a step-function nonlinearity. Through linear stability analysis and real-time evolution, we show that the stability of both fundamental and multi-peak solitons is influenced by the modulus q and coupling strength ϵ within the parameters of our study. In particular, increasing q and ϵ shifts the stable region toward smaller values of |b|, while a larger ϵ also enlarges the stable region of the system. Furthermore, we explore the transmission and reflection properties of surface fundamental solitons, finding that a high transmission rate can be achieved for any value of q, given a small ϵ in our model. These findings offer valuable insights into boundary state transmission in nonlinear optics and contribute to the design of novel optical transmission devices.
研究了具有阶跃函数非线性的Jacobi椭圆正弦势中表面孤子的稳定性和透射性。通过线性稳定性分析和实时演化,我们发现基波孤子和多峰孤子的稳定性都受到我们研究参数范围内的模量q和耦合强度λ的影响。特别是,增加q和λ使稳定区域向较小的|b|移动,而较大的λ也扩大了系统的稳定区域。此外,我们探索了表面基本孤子的传输和反射特性,发现在我们的模型中,给定一个小的λ,任何q值都可以实现高的传输速率。这些发现为非线性光学中的边界态传输提供了有价值的见解,并有助于新型光传输器件的设计。
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引用次数: 0
Hotspot modulation and optical trapping force analysis in trapezoidal nanostructures 梯形纳米结构的热点调制和光捕获力分析
IF 2.6 3区 物理与天体物理 Q2 PHYSICS, MULTIDISCIPLINARY Pub Date : 2025-12-23 DOI: 10.1016/j.physleta.2025.131293
Huan Pei , Jiale Zhang , Jing Li , Chong Zhao , Weifeng Peng , Jianzhuo Zhu , Yingjie Liu , Yong Wei
Optical trapping technology holds great promise for nanoscale manipulation and biosensing. Plasmonic optical tweezers, leveraging enhanced localized electromagnetic fields, overcome the diffraction limit of conventional tweezers and enable high-precision trapping. Precise control of electromagnetic hotspots is crucial for optimal performance. In this work, we propose a trapezoidal metal nanorod array with multiscale geometric features to investigate the mechanism behind hotspot regulation and its impact on optical trapping. Simulations show that tuning the incident wavelength allows spatial control and selective activation of localized surface plasmon resonance hotspots, enabling site-specific trapping of nanoparticles through resonance matching with structural units. Moreover, while changes in inter-particle gap affect the field intensity, the excitation wavelength corresponding to the hotspot remains stable, demonstrating strong mode selectivity. This work offers theoretical insights and design strategies for developing efficient, tunable plasmonic tweezing platforms, with significant implications for applications in precise nanoscale manipulation, advanced biosensing, and enhanced spectroscopic techniques.
光捕获技术在纳米尺度操作和生物传感方面具有很大的前景。等离子光学镊子利用增强的局部电磁场,克服了传统镊子的衍射极限,实现了高精度捕获。精确控制电磁热点对最佳性能至关重要。在这项工作中,我们提出了一个具有多尺度几何特征的梯形金属纳米棒阵列,以研究热点调节背后的机制及其对光捕获的影响。模拟表明,调整入射波长可以实现空间控制和局部表面等离子体共振热点的选择性激活,从而通过与结构单元的共振匹配实现纳米粒子的特定位置捕获。此外,虽然粒子间间隙的变化会影响场强度,但热点对应的激发波长保持稳定,表现出较强的模式选择性。这项工作为开发高效、可调谐的等离子体镊子平台提供了理论见解和设计策略,对精确的纳米级操作、先进的生物传感和增强的光谱技术的应用具有重要意义。
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引用次数: 0
Influence of annealing temperature on the electromagnetic properties and microwave absorption performance of cobalt ferrite nanoparticles 退火温度对钴铁氧体纳米粒子电磁性能和微波吸收性能的影响
IF 2.6 3区 物理与天体物理 Q2 PHYSICS, MULTIDISCIPLINARY Pub Date : 2025-12-23 DOI: 10.1016/j.physleta.2025.131295
Rohit Duglet, Navneet Verma, Deepika Sharma, Vijay Singh, Dheeraj Sharma, M. Singh
Cobalt ferrite (CoFe2O4) nanoparticles were synthesized via sol-gel auto-combustion, annealed at 500–900 °C, and incorporated into a polyvinyl alcohol matrix to fabricate flexible microwave absorbers. Increasing annealing temperature enhanced crystallinity and grain size (∼91–112 nm) while reducing defect density, leading to lower complex permittivity (ε′, ε″) due to suppressed interfacial polarization and hopping conduction. Magnetic permeability (μ′) showed a non-monotonic variation governed by surface anisotropy reduction and cation redistribution. Optimized electromagnetic synergy, high attenuation, and near-ideal impedance matching resulted in superior absorption performance. The sample annealed at 900 °C exhibited a minimum reflection loss of -46.44 dB at 11.32 GHz with a 1.76 GHz effective bandwidth at 6.6 mm thickness. Thickness-dependent peak shifts confirm quarter-wavelength interference as the dominant mechanism. These results demonstrate thermal engineering as an effective strategy for developing high-performance microwave absorbers for radar-absorbing, stealth and electromagnetic interference shielding applications.
采用溶胶-凝胶自燃烧法合成钴铁氧体(CoFe2O4)纳米颗粒,在500-900℃下退火,并将其掺入聚乙烯醇基体中制备柔性微波吸收剂。提高退火温度可以增强结晶度和晶粒尺寸(~ 91 ~ 112 nm),同时降低缺陷密度,由于抑制了界面极化和跳变传导,导致复合介电常数(ε′,ε″)降低。磁导率μ′呈现非单调变化,主要受表面各向异性还原和阳离子重分布的影响。优化的电磁协同、高衰减和接近理想的阻抗匹配使其具有优越的吸收性能。900℃退火后的样品在11.32 GHz处的反射损耗最小为-46.44 dB,在6.6 mm厚度处的有效带宽为1.76 GHz。厚度相关的峰移证实了四分之一波长干涉是主要的机制。这些结果表明,热工是开发用于雷达吸收、隐身和电磁干扰屏蔽应用的高性能微波吸收器的有效策略。
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引用次数: 0
Anisotropic Heisenberg Su-Schrieffer-Heeger spin chain as a quantum channel 各向异性海森堡苏-施里弗-海格自旋链作为量子通道
IF 2.6 3区 物理与天体物理 Q2 PHYSICS, MULTIDISCIPLINARY Pub Date : 2025-12-21 DOI: 10.1016/j.physleta.2025.131273
Lautaro Moragues , Diego Sebastián Acosta Coden , Omar Osenda , Alejandro Ferrón
Quantum state transmission in spin chains is a fundamental problem within quantum technologies. The Su-Schrieffer-Heeger (SSH) model, first introduced in the context of polyacetylene, provides a paradigmatic example of a system exhibiting topological and non-topological phases. We explore the transmission of one and two excitations in anisotropic Heisenberg SSH spin chains and analyze the relationship between topological properties and state transfer efficiency. We examine the robustness of quantum state transmission against static disorder in the trivial and topological regimes, exploring how topological protection influences transmission fidelity. We also consider the effect of dipolar interactions, introducing long-range couplings and breaking the conservation of total magnetization. Furthermore, we employ optimal control theory to design driving pulses for state transmission, finding substantial differences between optimizing in the trivial and topological regimes. Our results provide insights about the interplay between topology, disorder, interactions, and control strategies in quantum state transfer.
自旋链中的量子态传输是量子技术中的一个基本问题。Su-Schrieffer-Heeger (SSH)模型首先在聚乙炔的背景下引入,提供了一个系统显示拓扑相和非拓扑相的范例。研究了各向异性海森堡自旋链中一个和两个激发的传输,并分析了拓扑性质与态转移效率之间的关系。我们研究了量子态传输在平凡和拓扑状态下对静态无序的鲁棒性,探讨了拓扑保护如何影响传输保真度。我们还考虑了偶极相互作用的影响,引入了远程耦合并打破了总磁化守恒。此外,我们采用最优控制理论来设计状态传输的驱动脉冲,发现在平凡和拓扑状态下的优化之间存在本质差异。我们的研究结果提供了关于量子态转移中拓扑、无序、相互作用和控制策略之间相互作用的见解。
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引用次数: 0
Stability of the RF paul trap revisited: A state space approach 射频保罗阱的稳定性:一种状态空间方法
IF 2.6 3区 物理与天体物理 Q2 PHYSICS, MULTIDISCIPLINARY Pub Date : 2025-12-21 DOI: 10.1016/j.physleta.2025.131269
Moise Bonilla–Licea, Moisés Bonilla–Estrada, Alberto Soria–López, Juan Carlos Martínez–García
In this paper, we analyze the stability of a ring radio frequency Paul trap in the Lyapunov sense, using the state space approach. This involves constructing a state-space model based on the relevant statistical moments of the quantum system. This formulation enables the application of state-space control techniques to assess the trap’s stability. We also establish a double implication between the dynamics of the mean values and uncertainties. This provides a theoretical basis for neglecting uncertainties in a first-order stability analysis. Additionally, we present an alternative method for computing the trap’s stability diagram in terms of the system’s parameters. This method benefits practical trap design. Simulations illustrating the main results are given.
本文利用状态空间方法分析了李雅普诺夫意义下环形射频保罗陷阱的稳定性。这涉及到基于量子系统的相关统计矩构建状态空间模型。这个公式可以应用状态空间控制技术来评估陷阱的稳定性。我们还建立了均值动力学和不确定性之间的双重含义。这为在一阶稳定性分析中忽略不确定性提供了理论依据。此外,我们提出了一种根据系统参数计算陷阱稳定性图的替代方法。这种方法有利于实际的陷阱设计。最后给出了仿真结果。
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引用次数: 0
Andreev reflection in normal metal/altermagnet/superconductor junctions 正常金属/交变磁体/超导体结中的Andreev反射
IF 2.6 3区 物理与天体物理 Q2 PHYSICS, MULTIDISCIPLINARY Pub Date : 2025-12-21 DOI: 10.1016/j.physleta.2025.131285
Zhe Yang , Zhi Ping Niu
Altermagnets (AMs) are a new class of magnetic materials characterized by zero net magnetization and significant non-relativistic spin-split band structures. In this work, we investigate Andreev reflection in normal metal/altermagnet/superconductor (NM/AM/S) junctions, focusing on the effects of the crystallographic orientation angle θ of the AM, interlayer length N, and incident energy E. For s-wave S junctions, the zero-bias conductance GAR exhibits oscillatory behavior with N due to wave vector mismatches between quasiparticles forming spin-singlet Cooper pairs. GAR shows a fourfold periodic modulation with θ and distinct trends with the AM strength tJ for dx2y2 and dxy-wave AMs. In contrast, for p-wave S junctions, GAR is dominated by equal-spin Andreev reflection, which is insensitive to both N and θ. The θE contour plots demonstrate unique patterns for different AM spin states, highlighting the dual-regulation mechanism of d-wave AMs. These findings provide a novel strategy for detecting AM spin states and hold potential for applications in spintronic devices.
交替磁体(AMs)是一类新型的磁性材料,其特点是零净磁化强度和显著的非相对论性自旋分裂带结构。在这项工作中,我们研究了正常金属/交流磁体/超导体(NM/AM/S)结中的Andreev反射,重点研究了AM的晶体取向角θ,层间长度N和入射能量e的影响。对于S波S结,由于准粒子之间形成自旋单线态库珀对之间的波矢量不匹配,零偏导GAR表现出随N的振荡行为。对于dx2−y2和dxy波AM, GAR表现出四重周期调制θ,并与AM强度tJ有明显的趋势。相反,对于p波S结,GAR以等自旋Andreev反射为主,对N和θ都不敏感。θ−E轮廓图显示了不同AM自旋态的独特模式,突出了d波AM的双重调节机制。这些发现为检测AM自旋态提供了一种新的策略,并在自旋电子器件中具有应用潜力。
{"title":"Andreev reflection in normal metal/altermagnet/superconductor junctions","authors":"Zhe Yang ,&nbsp;Zhi Ping Niu","doi":"10.1016/j.physleta.2025.131285","DOIUrl":"10.1016/j.physleta.2025.131285","url":null,"abstract":"<div><div>Altermagnets (AMs) are a new class of magnetic materials characterized by zero net magnetization and significant non-relativistic spin-split band structures. In this work, we investigate Andreev reflection in normal metal/altermagnet/superconductor (NM/AM/S) junctions, focusing on the effects of the crystallographic orientation angle <em>θ</em> of the AM, interlayer length <em>N</em>, and incident energy <em>E</em>. For s-wave S junctions, the zero-bias conductance <em>G<sub>AR</sub></em> exhibits oscillatory behavior with <em>N</em> due to wave vector mismatches between quasiparticles forming spin-singlet Cooper pairs. <em>G<sub>AR</sub></em> shows a fourfold periodic modulation with <em>θ</em> and distinct trends with the AM strength <em>t<sub>J</sub></em> for <span><math><msub><mi>d</mi><mrow><msup><mi>x</mi><mn>2</mn></msup><mo>−</mo><msup><mi>y</mi><mn>2</mn></msup></mrow></msub></math></span> and <em>d<sub>xy</sub></em>-wave AMs. In contrast, for p-wave S junctions, <em>G<sub>AR</sub></em> is dominated by equal-spin Andreev reflection, which is insensitive to both <em>N</em> and <em>θ</em>. The <span><math><mrow><mi>θ</mi><mo>−</mo><mi>E</mi></mrow></math></span> contour plots demonstrate unique patterns for different AM spin states, highlighting the dual-regulation mechanism of d-wave AMs. These findings provide a novel strategy for detecting AM spin states and hold potential for applications in spintronic devices.</div></div>","PeriodicalId":20172,"journal":{"name":"Physics Letters A","volume":"570 ","pages":"Article 131285"},"PeriodicalIF":2.6,"publicationDate":"2025-12-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145842549","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
First-principles prediction on Rh-doped PtTe2 monolayer as a novel biosensor for NSCLC-associated volatile organic compound gas sensing 铑掺杂PtTe2单层作为新型非小细胞肺癌相关挥发性有机化合物气体传感生物传感器的第一性原理预测
IF 2.6 3区 物理与天体物理 Q2 PHYSICS, MULTIDISCIPLINARY Pub Date : 2025-12-20 DOI: 10.1016/j.physleta.2025.131288
Shaohua Hu , Fei Luo , Yuancheng Luo , Hao Cui
Employing the first-principles theory, we investigate the Rh-doped PtTe2 monolayer as a prospective sensing material for three gaseous VOCs biomarkers, namely C3H4O, C3H6O and C5H8 that are indicative of non-small cell lung cancer (NSCLC). By substituting a Te atom with a Rh atom within the PtTe2 lattice, the Rh-PtTe2 monolayer is constructed with the formation energy of -0.99 eV indicating the spontaneity and energetic favorability of the Rh-doping process. Chemisorption is identified in three VOCs adsorbed systems with the adsorption energy of -1.30, -0.97 and -1.53 eV, respectively, and the binding strength is orderly as C5H8 > C3H4O > C3H6O, with high surface coverage at ultralow concentrations based on the Langmuir model. These reactions lead to a significant deformation in the electronic property of Rh-PtTe2 monolayer, with the bandgap narrowing to 0.000 eV from that of 0.608 eV for the isolated monolayer. Further, the sensing mechanism of the Rh-PtTe2 monolayer upon exposure to these VOCs is elucidated, especially highlighting its potential as a resistive gas sensor for diagnosis of NSCLC. This study not only underscores the Rh-PtTe2 monolayer's promise as a gas sensing material but also paves the way to study the PtTe2-based gas sensors for the detection of VOCs that are relevant to critical health conditions.
利用第一性原理理论,我们研究了铑掺杂PtTe2单层作为非小细胞肺癌(NSCLC)指示物c3h40、c3h60和C5H8三种气态VOCs生物标志物的前瞻性传感材料。通过在PtTe2晶格内用Rh原子取代Te原子,构建了形成能为-0.99 eV的Rh-PtTe2单层膜,表明了Rh掺杂过程的自发性和能量优势。根据Langmuir模型,3种VOCs吸附体系均存在化学吸附,吸附能分别为-1.30、-0.97和-1.53 eV,结合强度依次为C5H8 >; c3h40 > c3h60,在超低浓度下具有较高的表面覆盖率。这些反应导致Rh-PtTe2单层膜的电子特性发生了明显的变形,带隙从隔离单层膜的0.608 eV缩小到0.000 eV。此外,研究人员还阐明了Rh-PtTe2单层暴露于这些挥发性有机化合物时的传感机制,特别强调了其作为诊断非小细胞肺癌的电阻式气体传感器的潜力。这项研究不仅强调了Rh-PtTe2单层膜作为气体传感材料的前景,而且为研究基于ptte2的气体传感器用于检测与关键健康状况相关的voc铺平了道路。
{"title":"First-principles prediction on Rh-doped PtTe2 monolayer as a novel biosensor for NSCLC-associated volatile organic compound gas sensing","authors":"Shaohua Hu ,&nbsp;Fei Luo ,&nbsp;Yuancheng Luo ,&nbsp;Hao Cui","doi":"10.1016/j.physleta.2025.131288","DOIUrl":"10.1016/j.physleta.2025.131288","url":null,"abstract":"<div><div>Employing the first-principles theory, we investigate the Rh-doped PtTe<sub>2</sub> monolayer as a prospective sensing material for three gaseous VOCs biomarkers, namely C<sub>3</sub>H<sub>4</sub>O, C<sub>3</sub>H<sub>6</sub>O and C<sub>5</sub>H<sub>8</sub> that are indicative of non-small cell lung cancer (NSCLC). By substituting a Te atom with a Rh atom within the PtTe<sub>2</sub> lattice, the Rh-PtTe<sub>2</sub> monolayer is constructed with the formation energy of -0.99 eV indicating the spontaneity and energetic favorability of the Rh-doping process. Chemisorption is identified in three VOCs adsorbed systems with the adsorption energy of -1.30, -0.97 and -1.53 eV, respectively, and the binding strength is orderly as C<sub>5</sub>H<sub>8</sub> &gt; C<sub>3</sub>H<sub>4</sub>O &gt; C<sub>3</sub>H<sub>6</sub>O, with high surface coverage at ultralow concentrations based on the Langmuir model. These reactions lead to a significant deformation in the electronic property of Rh-PtTe<sub>2</sub> monolayer, with the bandgap narrowing to 0.000 eV from that of 0.608 eV for the isolated monolayer. Further, the sensing mechanism of the Rh-PtTe<sub>2</sub> monolayer upon exposure to these VOCs is elucidated, especially highlighting its potential as a resistive gas sensor for diagnosis of NSCLC. This study not only underscores the Rh-PtTe<sub>2</sub> monolayer's promise as a gas sensing material but also paves the way to study the PtTe<sub>2</sub>-based gas sensors for the detection of VOCs that are relevant to critical health conditions.</div></div>","PeriodicalId":20172,"journal":{"name":"Physics Letters A","volume":"570 ","pages":"Article 131288"},"PeriodicalIF":2.6,"publicationDate":"2025-12-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145841981","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
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Physics Letters A
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