Surface Science最新文献

{"title":"Development process and evolution mechanism of microstructures of friction-induced plastic deformation layers on UHMWPE","authors":"Zicheng Jiang,&nbsp;Ting Zheng,&nbsp;Wenwen Zhang,&nbsp;Linqiang Tao","doi":"10.1016/j.susc.2025.122804","DOIUrl":"10.1016/j.susc.2025.122804","url":null,"abstract":"<div><div>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.</div></div>","PeriodicalId":22100,"journal":{"name":"Surface Science","volume":"761 ","pages":"Article 122804"},"PeriodicalIF":2.1,"publicationDate":"2025-06-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144330575","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Tunable optical and electronic properties of monolayer MoS2 via substitutional doping","authors":"Jolanta Maksymiuk ,&nbsp;Izabela A. Wrona ,&nbsp;Radoslaw Szczesniak ,&nbsp;Artur P. Durajski","doi":"10.1016/j.susc.2025.122788","DOIUrl":"10.1016/j.susc.2025.122788","url":null,"abstract":"<div><div>We present a comprehensive first-principles investigation of the electronic and optical properties of monolayer MoS<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span> 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 (<span><math><mo>&gt;</mo></math></span>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<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span> for next-generation device engineering.</div></div>","PeriodicalId":22100,"journal":{"name":"Surface Science","volume":"761 ","pages":"Article 122788"},"PeriodicalIF":2.1,"publicationDate":"2025-06-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144297301","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"H2 dissociation barrier governed by antibonding-state center in defective graphene-supported Cu19 cluster","authors":"Naigui Liu ,&nbsp;Delu Gao ,&nbsp;Dunyou Wang","doi":"10.1016/j.susc.2025.122801","DOIUrl":"10.1016/j.susc.2025.122801","url":null,"abstract":"<div><div>The dissociation of H₂ is crucial for hydrogen storage and industrial hydrogenation processes. This study employs <em>ab initio</em> 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.</div></div>","PeriodicalId":22100,"journal":{"name":"Surface Science","volume":"761 ","pages":"Article 122801"},"PeriodicalIF":2.1,"publicationDate":"2025-06-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144270274","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"The low and high coverage adsorption structure of CO on unreconstructed Ir(100)-(1×1)","authors":"Mohammad Alif Arman ,&nbsp;Edvin Lundgren ,&nbsp;Jan Knudsen","doi":"10.1016/j.susc.2025.122786","DOIUrl":"10.1016/j.susc.2025.122786","url":null,"abstract":"<div><div>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.</div></div>","PeriodicalId":22100,"journal":{"name":"Surface Science","volume":"761 ","pages":"Article 122786"},"PeriodicalIF":2.1,"publicationDate":"2025-06-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144290998","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"First-principles prediction of a novel 2D InAs/PtSe2 direct Z-scheme van der Waals heterojunction for overall water-splitting","authors":"Dou-Dou Cheng,&nbsp;Yan Zhang,&nbsp;Ying-Ying Jia,&nbsp;Hui-Ru Zhu,&nbsp;Yi-Dan Feng,&nbsp;Li Duan","doi":"10.1016/j.susc.2025.122798","DOIUrl":"10.1016/j.susc.2025.122798","url":null,"abstract":"<div><div>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.</div></div>","PeriodicalId":22100,"journal":{"name":"Surface Science","volume":"761 ","pages":"Article 122798"},"PeriodicalIF":2.1,"publicationDate":"2025-06-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144262739","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Influence of Si buffer layer on the crystal quality of SiGe films in Ge/Si/SiGe heterostructures: A molecular dynamics investigation","authors":"Jianan Xie ,&nbsp;Tao Lin ,&nbsp;Cailin Wang","doi":"10.1016/j.susc.2025.122790","DOIUrl":"10.1016/j.susc.2025.122790","url":null,"abstract":"<div><div>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.</div></div>","PeriodicalId":22100,"journal":{"name":"Surface Science","volume":"761 ","pages":"Article 122790"},"PeriodicalIF":2.1,"publicationDate":"2025-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144212455","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Unlocking the potential of Lamotrigine in nanotubes: DFT, MD simulations in different solvents, sensing properties and drug enhancer","authors":"Jamelah S. Al-Otaibi ,&nbsp;Y. Sheena Mary ,&nbsp;Maria Cristina Gamberini","doi":"10.1016/j.susc.2025.122789","DOIUrl":"10.1016/j.susc.2025.122789","url":null,"abstract":"<div><div>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) &gt; BNPP2 (-185.09) &gt; 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.</div></div>","PeriodicalId":22100,"journal":{"name":"Surface Science","volume":"761 ","pages":"Article 122789"},"PeriodicalIF":2.1,"publicationDate":"2025-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144223647","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Relativistic effects at surfaces and interfaces","authors":"Tetsuya Aruga","doi":"10.1016/j.susc.2025.122775","DOIUrl":"10.1016/j.susc.2025.122775","url":null,"abstract":"<div><div>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.</div></div>","PeriodicalId":22100,"journal":{"name":"Surface Science","volume":"760 ","pages":"Article 122775"},"PeriodicalIF":2.1,"publicationDate":"2025-05-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144146847","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Identification of environment-dependent dominant and metastable doped NiO(110) surfaces","authors":"Shuqiao Wang,&nbsp;Ram Del Prado,&nbsp;Kajetan Leitner,&nbsp;Alyssa J.R. Hensley","doi":"10.1016/j.susc.2025.122787","DOIUrl":"10.1016/j.susc.2025.122787","url":null,"abstract":"<div><div>Doped NiO-based surfaces (M-NiO) have been extensively explored for diverse catalytic applications due to superior redox properties and tunable structural and electronic properties. Particularly, the less stable yet more reactive NiO(110) facet has the potential to achieve higher catalytic performance. To facilitate the design and <em>in situ</em> control of M-NiO active sites, it is crucial to have a surface-level understanding of the connection between dopant element and environment-dependent surface structure and stability. Here, M-NiO(110) structures were systematically investigated using an integrated <em>ab initio</em> thermodynamic modeling approach combining density functional theory (DFT) and <em>ab initio</em> phase diagrams. The effect of dopant element (Al, Mo, Nb, Sn, Ti, V, W, or Zr), dopant location (surface/subsurface), O vacancies (surface/subsurface), Ni vacancies (surface/subsurface), and adsorbed oxygen species (O*/O₂*) were examined. The dominant NiO(110) structures were the stoichiometric and oxygen-adsorbed surfaces. Introduction of dopants into NiO(110) significantly increased the configurational complexity of the surfaces. Observation of a consistent structural stability between the (110) and (100) facets of M-NiO—latter facet data taken from a previous study—enabled the construction of a linear relation of the surface energies between the two facets and an acceleration of the evaluation of M-NiO(110) structural configurations. Dopants were found to predominantly stabilize the over-oxidized surface structures due to oxophilicity differences between the dopant element and lattice Ni. Furthermore, the presence or absence of adsorbed oxygen species influences the near surface location of the majority of dopants, enabling tuning of surface active sites through environmental treatment conditions of the M-NiO(110) surface. Overall, this work allows for a rapid, effective, and <em>a priori</em> prediction of dominant M-NiO(110) structures with distinct surface structures to potentially facilitate catalytic performance.</div></div>","PeriodicalId":22100,"journal":{"name":"Surface Science","volume":"760 ","pages":"Article 122787"},"PeriodicalIF":2.1,"publicationDate":"2025-05-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144204391","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Boronic acid adsorption on TiO2 rutile (110): A DFT+U study","authors":"Leah Isseroff Bendavid,&nbsp;Brandon Lam,&nbsp;Ziyi Che","doi":"10.1016/j.susc.2025.122777","DOIUrl":"10.1016/j.susc.2025.122777","url":null,"abstract":"<div><div>Surface modification of TiO₂ is crucial in many optoelectronic applications, such as in dye-sensitized solar cells (DSSCs), where anchoring groups facilitate the covalent binding of dye molecules to nanocrystalline TiO₂. Anchoring groups affect the stability of the linkage and the electronic coupling between the semiconductor and dye sensitizer, thus influencing the efficiency of the DSSC. In this study, we explore boronic acids as a novel alternative to commonly used anchoring groups. We investigate the optimization of the stability of boronic acids anchored on the TiO₂ rutile (110) surface through the introduction of various functional groups, specifically methyl, phenyl, and fluorophenyl. This fully computational study employs density functional theory with the DFT+<em>U</em> Hubbard correction and D3 dispersion corrections. A range of molecular and dissociative adsorption structures are analyzed to determine the dominant mode of adsorption. Additionally, adsorption is modeled on multiple surface sizes to assess the impact of surface coverage on adsorbate configuration and adsorption energy. We find that using the larger surface cell is necessary to obtain reliable adsorption energies. The bidentate doubly dissociated configuration is identified as the dominant mode of adsorption. Adsorption is strengthened with the introduction of functional groups, most notably with the phenyl groups. Our findings suggest that boronic acids are a viable alternative to conventional anchoring groups.</div></div>","PeriodicalId":22100,"journal":{"name":"Surface Science","volume":"760 ","pages":"Article 122777"},"PeriodicalIF":2.1,"publicationDate":"2025-05-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144116240","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}