Surface Science最新文献

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Precious metal (Ag, Au, Pt, Pd) doped monolayer SnSe2 adsorption of gas molecules CO 贵金属（Ag, Au, Pt, Pd）掺杂单层SnSe2吸附气体分子CO

IF 2.1 4区化学 Q3 CHEMISTRY, PHYSICAL

Surface Science

Pub Date : 2025-06-24 DOI: 10.1016/j.susc.2025.122802

Tong Yuan , Guili Liu , Guoying Zhang

The effect of atomic doping of noble metals (Ag, Au, Pt, Pd) with high activity and stability on the adsorption of CO gas molecules by monolayers of SnSe₂ is investigated by using the first principles, which is used to effectively improve the sensitivity of monolayers of SnSe₂ to harmful gases. The most stable adsorption configuration of CO on the surface of the structure was found to be adsorbed with C atoms close to the crystal surface, slightly tilted, and perpendicular to the top of the hexagonal vacancies. With the embedding of noble metal atoms, the adsorption height and adsorption energy of CO on the system's surface decreased, the binding of CO on the system's surface increased, and the adsorption performance of the SnSe₂ system was improved. The phonon dispersion analysis shows that all systems can be formed stably. The introduction of Au and Ag atoms makes the whole adsorption system metallic. The d-orbital electrons of dopant atoms enhance hybridization between Sn-4p and Se-4s orbitals, strengthening electronic interactions. Mulliken populations analysis shows that the number of charges for CO molecules to undergo transfer increases when the surface of the doped system absorbs CO molecules, and the surface activity of the system is enhanced.

利用第一性原理研究了高活性稳定的贵金属（Ag、Au、Pt、Pd）原子掺杂对SnSe2单层吸附CO气体分子的影响，有效提高了SnSe2单层对有害气体的敏感性。CO在结构表面最稳定的吸附构型是靠近晶体表面、微倾斜、垂直于六边形空位顶部的C原子吸附。随着贵金属原子的包埋，CO在体系表面的吸附高度和吸附能降低，CO在体系表面的结合增强，SnSe2体系的吸附性能得到提高。声子色散分析表明，所有体系都能稳定形成。Au和Ag原子的引入使整个吸附体系金属化。掺杂原子的d轨道电子增强了Sn-4p和Se-4s轨道之间的杂化，加强了电子相互作用。Mulliken居群分析表明，当掺杂体系表面吸收CO分子时，CO分子进行转移的电荷数量增加，体系的表面活性增强。

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引用次数: 0

Development process and evolution mechanism of microstructures of friction-induced plastic deformation layers on UHMWPE 超高分子量聚乙烯摩擦塑性变形层微观组织发展过程及演化机制

IF 2.1 4区化学 Q3 CHEMISTRY, PHYSICAL

Surface Science

Pub Date : 2025-06-17 DOI: 10.1016/j.susc.2025.122804

Zicheng Jiang, Ting Zheng, Wenwen Zhang, Linqiang Tao

UHMWPE is a vital material used in artificial joint replacements because of its excellent mechanical properties and wear resistance. This study systematically investigated the development process and the evolution mechanism of plastic deformation of UHMWPE. The plastic deformation layer that protrudes at the edge of the groove grows gradually and stabilizes over time, while a higher rotation speed leads to a faster development of the protruded plastic layers. Raman spectroscopy results in the worn surface show increased crystallinity in the plastic deformation layers, especially at the groove edges, implying ordered distributions of microstructures. The scratch and indentation results indicate a densely packed but anisotropic distribution of microstructures in UHMWPE. Additionally, MD simulation results indicate that the frictional process creates ordered distributions of polyethylene chains, thereby enhancing the interaction strength between adjacent molecular chains. The compactly arranged polyethylene chains flow along the frictional direction as the Fe slab moves linearly, and show the potential to separate from the undeformed substrate in UHMWPE, forming the plastic deformation layer. More PE chains aligned parallel to friction at the initial stage could result in greater plastic deformations. These results offer new insights into the wear mechanisms of UHMWPE, showing that the wear of UHMWPE is closely linked to the development of the plastic deformation layer.

超高分子量聚乙烯具有优异的机械性能和耐磨性，是人工关节置换的重要材料。本研究系统地研究了超高分子量聚乙烯塑性变形的发展过程和演化机理。在凹槽边缘凸出的塑性变形层随着时间的推移逐渐增长并趋于稳定，而转速越高，凸出的塑性层发展越快。拉曼光谱结果显示，磨损表面的塑性变形层结晶度增加，特别是在凹槽边缘，这意味着微观结构的有序分布。划痕和压痕结果表明，超高分子量聚乙烯中微结构密集排列，但呈各向异性分布。此外，MD模拟结果表明，摩擦过程使聚乙烯链有序分布，从而增强了相邻分子链之间的相互作用强度。当铁板线性移动时，排列紧密的聚乙烯链沿摩擦方向流动，并显示出与超高分子量聚乙烯中未变形基板分离的潜力，形成塑性变形层。在初始阶段，更多的PE链与摩擦平行排列可能导致更大的塑性变形。这些结果为UHMWPE的磨损机理提供了新的见解，表明UHMWPE的磨损与塑性变形层的发展密切相关。

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引用次数: 0

Tunable optical and electronic properties of monolayer MoS2 via substitutional doping 通过取代掺杂可调单层二硫化钼的光学和电子特性

IF 2.1 4区化学 Q3 CHEMISTRY, PHYSICAL

Surface Science

Pub Date : 2025-06-13 DOI: 10.1016/j.susc.2025.122788

Jolanta Maksymiuk , Izabela A. Wrona , Radoslaw Szczesniak , Artur P. Durajski

We present a comprehensive first-principles investigation of the electronic and optical properties of monolayer MoS

_{2}

doped with p-block elements (B, C, N, O, Al, Si, P, Ga, Ge, As, and Se) at the sulfur site. Our calculations demonstrate that substitutional doping profoundly alters the band structure, introducing localized or hybridized impurity states that can reduce, close, or maintain the band gap, depending on the dopant. Notably, B, N, Al, and Ga induce metallic-like behavior, whereas O, C, Se, and Si preserve semiconducting characteristics. Partial density of states analysis reveals that states near the Fermi level are dominated by Mo and S orbitals, with dopants playing a critical secondary role in modulating the host electronic structure. Optical property calculations show dopant-dependent tunability of absorption and transparency across UV, visible, and infrared regions. For example, Al doping enhances UV absorption, while P doping modifies the infrared response. Remarkably, all doped systems retain high visible transparency (

>

75%) despite structural and electronic perturbations, underscoring their potential for optoelectronic and transparent electronics applications. This work establishes substitutional doping as a powerful strategy for tailoring the electronic and optical properties of monolayer MoS

_{2}

for next-generation device engineering.

我们提出了一个全面的第一性原理研究在硫位点掺杂P块元素（B， C， N， O, Al, Si， P, Ga, Ge， As和Se）的单层MoS2的电子和光学性质。我们的计算表明，取代掺杂深刻地改变了能带结构，引入了局部或杂化的杂质态，这些杂质态可以减少、关闭或保持带隙，具体取决于掺杂物。值得注意的是，B、N、Al和Ga诱导了类似金属的行为，而O、C、Se和Si保持了半导体特性。态的部分密度分析表明，费米能级附近的态主要由Mo和S轨道控制，掺杂剂在调节主电子结构中起着关键的次要作用。光学性质计算表明，吸收和透明度在紫外光，可见光和红外区域依赖于掺杂剂的可调性。例如，Al掺杂增强了紫外吸收，而P掺杂改变了红外响应。值得注意的是，尽管结构和电子扰动，所有掺杂系统仍保持高可见透明度（>75%），强调了它们在光电和透明电子应用方面的潜力。这项工作建立了替代掺杂作为一种强大的策略，为下一代器件工程定制单层MoS2的电子和光学特性。

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引用次数: 0

H2 dissociation barrier governed by antibonding-state center in defective graphene-supported Cu19 cluster 缺陷石墨烯支持的Cu19簇中H2解离势垒由反键态中心控制

IF 2.1 4区化学 Q3 CHEMISTRY, PHYSICAL

Surface Science

Pub Date : 2025-06-10 DOI: 10.1016/j.susc.2025.122801

Naigui Liu , Delu Gao , Dunyou Wang

The dissociation of H₂ is crucial for hydrogen storage and industrial hydrogenation processes. This study employs ab initio molecular dynamics calculations to explore the mechanisms of H₂ dissociation on Cu₁₉ clusters and Cu₁₉ clusters supported by defective graphene. The findings indicate that the defective graphene-supported Cu₁₉ cluster exhibits more dissociation processes compared to the standalone Cu₁₉ cluster, with each corresponding process also having a lower energy barrier. Analysis using crystal orbital Hamilton population at the transition states reveals that for both cluster types, a higher center of the H₂ antibonding state correlates with a reduced dissociation barrier. Furthermore, the reduction in the dissociation barrier on the defective graphene-supported Cu₁₉ cluster is linked to an upward shift in the H₂ antibonding-state center relative to that on the Cu₁₉ cluster alone.

氢气的解离是氢储存和工业加氢过程的关键。本研究采用从头算分子动力学方法探讨了H2在Cu19团簇和缺陷石墨烯支持的Cu19团簇上的解离机制。研究结果表明，与独立的Cu19团簇相比，缺陷石墨烯支持的Cu19团簇表现出更多的解离过程，每个相应的解离过程也具有更低的能垒。利用过渡态的晶体轨道Hamilton居群分析表明，对于这两种类型的簇，H2反键态中心越高，解离势垒越低。此外，在有缺陷的石墨烯支持的Cu19簇上，解离势垒的减少与H2反键态中心相对于单独的Cu19簇的向上移动有关。

引用次数: 0

The low and high coverage adsorption structure of CO on unreconstructed Ir(100)-(1×1) CO在未重构Ir(100)-（1×1）上的低、高覆盖吸附结构

IF 2.1 4区化学 Q3 CHEMISTRY, PHYSICAL

Surface Science

Pub Date : 2025-06-06 DOI: 10.1016/j.susc.2025.122786

Mohammad Alif Arman , Edvin Lundgren , Jan Knudsen

The investigation of carbon monoxide (CO) adsorption on the unreconstructed Ir(100)-(1 × 1) surface under ultra-high vacuum (UHV) conditions is studied with scanning tunneling microscopy (STM), low-energy electron diffraction (LEED), and high-resolution core-level spectroscopy (HRCLS). At a low coverage of 0.5 ML (monolayer), CO molecules adopt a previously documented c(2 × 2) structure, having CO molecules adsorbed exclusively in the top sites. When the coverage increases to 0.83 ML, a c(6 × 2) phase is observed having a combination of bridge and top adsorption sites positions. A comprehensive picture of CO adsorption on Ir(100)-(1 × 1) is presented here by correlating the spectroscopic data with the observed distinct structural formations from STM and LEED.

利用扫描隧道显微镜（STM）、低能电子衍射（LEED）和高分辨率核能级光谱（HRCLS）研究了超高真空（UHV）条件下未重构Ir(100)-（1 × 1）表面一氧化碳（CO）的吸附。在0.5 ML（单层）的低覆盖率下，CO分子采用先前记录的c（2 × 2）结构，CO分子仅在顶部位置吸附。当覆盖率增加到0.83 ML时，观察到c（6 × 2）相具有桥和顶部吸附位点的组合。通过将光谱数据与STM和LEED观察到的不同结构形成相关联，给出了CO在Ir(100)-（1 × 1）上吸附的全面图景。

引用次数: 0

First-principles prediction of a novel 2D InAs/PtSe2 direct Z-scheme van der Waals heterojunction for overall water-splitting 新型二维InAs/PtSe2直接z -图式范德华异质结的第一性原理预测

IF 2.1 4区化学 Q3 CHEMISTRY, PHYSICAL

Surface Science

Pub Date : 2025-06-06 DOI: 10.1016/j.susc.2025.122798

Dou-Dou Cheng, Yan Zhang, Ying-Ying Jia, Hui-Ru Zhu, Yi-Dan Feng, Li Duan

The construction of heterojunctions presents a promising strategy for developing efficient photocatalysts for hydrogen production via water decomposition. In this paper, a new type of two-dimensional (2D) InAs/PtSe₂ direct Z-scheme van der Walls (vdWs) heterojunction is designed. Utilizing the first-principles density functional theory (DFT), we systematically investigate its geometric structure, electronic, optical and photocatalytic characteristics. Our findings indicate that the heterojunction exhibits a type-II band alignment, coupled with an intrinsic electric field oriented from InAs to PtSe₂ at the interface. The synergistic effect of the electric field and energy band bending effectively promotes separation of photogenerated carriers. Moreover, the InAs/PtSe₂ heterojunction demonstrates superior photocatalytic water-splitting performance, enabling spontaneous hydrogen evolution in both acidic and neutral environments. These results position the 2D InAs/PtSe₂ direct Z-scheme vdWs heterojunction as a highly promising material for efficient solar-driven water-splitting applications.

异质结的构建为开发高效的水分解制氢光催化剂提供了一种很有前途的策略。本文设计了一种新型的二维（2D） InAs/PtSe2直接Z-scheme van der Walls （vdWs）异质结。利用第一性原理密度泛函理论（DFT），系统地研究了其几何结构、电子、光学和光催化特性。我们的研究结果表明，异质结表现出ii型带对准，并且在界面处具有从InAs到PtSe2取向的本征电场。电场和能带弯曲的协同作用有效地促进了光生载流子的分离。此外，InAs/PtSe2异质结表现出优异的光催化水分解性能，在酸性和中性环境下都能自发析氢。这些结果将2D InAs/PtSe2直接Z-scheme vdWs异质结定位为一种非常有前途的材料，用于高效的太阳能驱动水分解应用。

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引用次数: 0

60 years of surface science: Achievements and perspectives 地表科学60年：成就与展望

IF 1.8 4区化学 Q3 CHEMISTRY, PHYSICAL

Surface Science

Pub Date : 2025-06-03 DOI: 10.1016/j.susc.2025.122791

Hans-Peter Steinrück (Editor-in-Chief)

引用次数: 0

Influence of Si buffer layer on the crystal quality of SiGe films in Ge/Si/SiGe heterostructures: A molecular dynamics investigation Si缓冲层对Ge/Si/SiGe异质结构中SiGe薄膜晶体质量的影响：分子动力学研究

IF 2.1 4区化学 Q3 CHEMISTRY, PHYSICAL

Surface Science

Pub Date : 2025-06-01 DOI: 10.1016/j.susc.2025.122790

Jianan Xie , Tao Lin , Cailin Wang

SiGe materials have become a research hotspot due to their important applications in semiconductor devices, especially in optoelectronic and high-speed electronic devices. In this study, based on molecular dynamics simulations, the influence of the Si buffer layer on the quality of films in Ge/Si/SiGe heterostructures is investigated. By simulating the growth process of the Ge/Si/SiGe heterostructure, a deposition model based on Ge(100) substrates is established. Inspired by the concept of reverse gradient buffer layers, Si buffer layers are directly grown on Ge substrates, followed by the deposition of SiGe films. This study primarily investigates the effects of the growth temperature and deposition thickness of the Si buffer layer on the quality of SiGe films. Based on the deposition parameters identified as suitable under the current simulation conditions (620 °C, 9.7 nm), the influence of the buffer layer on SiGe films with varying Ge compositions is further analyzed. The results show that the dislocations and stacking faults formed in the Si buffer layer effectively relieve the stress caused by lattice mismatch, thus improving the crystal quality of the subsequent SiGe films. This study provides theoretical insights into the Ge/Si/SiGe heterostructure film growth process, which helps enhance the quality of SiGe films and expands their applications in semiconductor devices.

由于SiGe材料在半导体器件特别是光电子和高速电子器件中的重要应用，已成为研究热点。本研究基于分子动力学模拟，研究了Si缓冲层对Ge/Si/SiGe异质结构薄膜质量的影响。通过模拟Ge/Si/SiGe异质结构的生长过程，建立了基于Ge（100）衬底的沉积模型。受逆梯度缓冲层概念的启发，直接在Ge衬底上生长Si缓冲层，然后沉积SiGe薄膜。本研究主要考察了生长温度和硅缓冲层沉积厚度对SiGe薄膜质量的影响。在当前模拟条件（620°C, 9.7 nm）下确定合适的沉积参数的基础上，进一步分析了缓冲层对不同Ge组成SiGe薄膜的影响。结果表明，在Si缓冲层中形成的位错和层错有效地缓解了晶格错配引起的应力，从而提高了后续SiGe薄膜的晶体质量。本研究为Ge/Si/SiGe异质结构薄膜的生长过程提供了理论见解，有助于提高SiGe薄膜的质量，扩大其在半导体器件中的应用。

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引用次数: 0

Unlocking the potential of Lamotrigine in nanotubes: DFT, MD simulations in different solvents, sensing properties and drug enhancer 释放拉莫三嗪在纳米管中的潜力：不同溶剂中的DFT， MD模拟，传感特性和药物增强剂

IF 2.1 4区化学 Q3 CHEMISTRY, PHYSICAL

Surface Science

Pub Date : 2025-06-01 DOI: 10.1016/j.susc.2025.122789

Jamelah S. Al-Otaibi , Y. Sheena Mary , Maria Cristina Gamberini

Using density functional theory, the adsorption properties of lamotrigine (6-(2,3-dichlorophenyl)1,2,4-triazine-3,5-diamine) (DTD) with CC, AlN and BN nanotubes are reported. Different configurations are selected for optimization. The study addresses the need for efficient drug carriers by evaluating nanotubes (CC, BN, AlN) for lamotrigine (DTD) delivery. Key findings include: PP2 (NH₂-end) has the highest adsorption energy (–190.78 kJ/mol for AlN); SERS effects confirm DTD-nanotube binding, and MD shows stability in water/methanol. In all cases, DTD at the end of the nanotubes give maximum adsorption energy. For all complexes, adsorption energy varies as AlN-DTDPP2 (-190.78) > BNPP2 (-185.09) > CCPP2 (-14.86). The increase in polarizability suggests SERS effect is formed due to adsorption of DTD with nanotubes and the vibrational modes which are absent in the DTD is present in the Raman spectra of complexes. For different attempt frequencies the recovery times are found and very low for all CC-DTD, AlN-DTDPP1 and BN-DTDPP3. For AlN/BN-DTDPP2, the recovery times are very high and the sensing effects are also presented. High docking scores indicate the drug carrier activity of nanotubes. MD simulations are carried out for the complexes giving higher adsorption energy in water and methanol.

利用密度泛函理论，研究了拉莫三嗪（6-（2,3-二氯苯基）1,2,4-三嗪-3,5-二胺）（DTD）在CC、AlN和BN纳米管上的吸附性能。选择不同的配置进行优化。本研究通过评价纳米管（CC、BN、AlN）在拉莫三嗪（DTD）递送中的作用，解决了对高效药物载体的需求。主要发现包括：PP2 （nh2端）对AlN的吸附能最高（-190.78 kJ/mol）；SERS效应证实了dtd与纳米管的结合，MD在水/甲醇中表现出稳定性。在所有情况下，纳米管末端的DTD提供最大的吸附能。对于所有配合物，吸附能变化如下：AlN-DTDPP2 (-190.78) >；BNPP2 (-185.09) >；CCPP2(-14.86)。极化率的增加表明纳米管对DTD的吸附形成了SERS效应，并且在配合物的拉曼光谱中存在DTD中不存在的振动模式。对于不同的尝试频率，发现恢复时间非常低，对于所有CC-DTD， AlN-DTDPP1和BN-DTDPP3。对于AlN/BN-DTDPP2，恢复时间非常高，并且具有良好的传感效果。对接分数高表明纳米管具有药物载体活性。对在水和甲醇中具有较高吸附能的配合物进行了分子动力学模拟。

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引用次数: 0

Relativistic effects at surfaces and interfaces 表面和界面上的相对论效应

IF 2.1 4区化学 Q3 CHEMISTRY, PHYSICAL

Surface Science

Pub Date : 2025-05-26 DOI: 10.1016/j.susc.2025.122775

Tetsuya Aruga

The atomic spin–orbit coupling (SOC) is a relativistic phenomenon for electrons moving around a nucleus. SOC couples the spin and orbital motions of freedom of an electron. SOC also gives rise to a significant effects on low-dimensional systems such as solid surfaces and interfaces, where the structural inversion symmetry is broken, yielding non-trivial phenomena such as the spin splitting of two-dimensional electronic energy bands without an external magnetic field. SOC also creates an unusual state of matter, topological insulator. In this short review, strong spin–orbit coupling and its consequences at surfaces and interfaces are briefed.

原子自旋轨道耦合（SOC）是电子绕原子核运动的一种相对论性现象。SOC将电子的自旋和自由轨道运动耦合在一起。SOC也对低维系统（如固体表面和界面）产生显著影响，其中结构反演对称性被打破，产生非平凡现象，例如在没有外部磁场的情况下二维电子能带的自旋分裂。SOC还创造了一种不寻常的物质状态，拓扑绝缘体。本文简要介绍了强自旋轨道耦合及其在表面和界面上的影响。

引用次数: 0

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