Surface Science最新文献_第9页

Tellurization of Pd(111) revisited: Formation of a TePd2 surface alloy but no PdTe2 monolayer 钯（111）的碲化再探：形成 TePd2 表面合金但没有 PdTe<mml:math xmlns:mml="http://www.w3

IF 1.9 4区化学

Surface Science Pub Date : 2024-05-18 DOI: 10.1016/j.susc.2024.122519

Eric Engel, Alexander Wegerich, Andreas Raabgrund, M. Alexander Schneider

{"title":"Tellurization of Pd(111) revisited: Formation of a TePd2 surface alloy but no PdTe2 monolayer","authors":"Eric Engel, Alexander Wegerich, Andreas Raabgrund, M. Alexander Schneider","doi":"10.1016/j.susc.2024.122519","DOIUrl":"10.1016/j.susc.2024.122519","url":null,"abstract":"<div>In a recent publication [2D Materials, 8, 045033 (2021)], it was reported that the growth of a monolayer PdTe<math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math> in ultra-high vacuum could be achieved by deposition of tellurium on a palladium (111) crystal surface and subsequent thermal annealing. By means of low-energy electron diffraction intensity (LEED-IV) structural analysis, we show that the obtained <math><mrow><mfenced><mrow><msqrt><mrow><mn>3</mn></mrow></msqrt><mo>×</mo><msqrt><mrow><mn>3</mn></mrow></msqrt></mrow></mfenced><mtext>R30</mtext><mo>°</mo></mrow></math> superstructure is in fact a TePd<math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math> surface alloy. Attempts to produce a PdTe<math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math> layer in ultra-high vacuum by increasing the Te content on the surface were not successful.</div>","PeriodicalId":22100,"journal":{"name":"Surface Science","volume":null,"pages":null},"PeriodicalIF":1.9,"publicationDate":"2024-05-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.sciencedirect.com/science/article/pii/S0039602824000700/pdfft?md5=f004cf4053bd9c7f1b9d296768eca9d4&pid=1-s2.0-S0039602824000700-main.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141133054","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

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Modeling the phase boundaries in Cu(100)-(2√2 × √2)R45°-O missing row reconstruction (MRR) structure Cu(100)-(2√2 × √2)R45°-O缺行重构 (MRR) 结构中的相界建模

IF 1.9 4区化学

Surface Science Pub Date : 2024-05-17 DOI: 10.1016/j.susc.2024.122508

Yu Liu, Rui Zhao, Weiwen Meng, Yanmin Zhang, Xuan Wang, Hengshan Qiu

{"title":"Modeling the phase boundaries in Cu(100)-(2√2 × √2)R45°-O missing row reconstruction (MRR) structure","authors":"Yu Liu, Rui Zhao, Weiwen Meng, Yanmin Zhang, Xuan Wang, Hengshan Qiu","doi":"10.1016/j.susc.2024.122508","DOIUrl":"10.1016/j.susc.2024.122508","url":null,"abstract":"<div>Although the structure of Cu(100)-(<math><mrow><mn>2</mn><msqrt><mn>2</mn></msqrt><mrow><mspace></mspace><mo>×</mo><mspace></mspace></mrow><msqrt><mn>2</mn></msqrt></mrow></math>)R45°-O missing row reconstruction (MRR) has been well-established for decades, the detailed structure of its various boundaries remains an untilled area due to the difficulties in obtaining atomically resolved images. Herein, atomic arrangement of the phase boundaries existing in MRR structure was modeled on the basis of scanning tunneling microscopy (STM) investigations. By determining the periodicity and unit structure of MRR in STM images and extending them to boundary region, several types of phase boundaries were identified, resulted respectively from: (1) the mismatch between c(2 × 2)-O patches, (2) the regulation by step edges, and (3) the mismatch between Cu missing rows (MRs). With the modeled structure, it was revealed that the types of the c(2 × 2)-O mismatch induced phase boundaries (OMIPBs) are mainly dominated by the oxygen exposure and in-diffusion barrier. The step edge regulated phase boundaries (SERPBs) are always terminated with Cu-O chain and may represent an intermediate growth stage to larger MRR structure. Comparatively, Cu MRs mismatch is often reconciled by the differently oriented domains between them. As a result, the Cu MRs mismatch induced phase boundaries (CMRMIPBs) are only occasionally observed as Cu-O chains between mismatched Cu MRs that encounter shoulder-to-shoulder. For all studied boundaries, the surrounding MRR domains exhibit obvious orientation preference through inclined packing along the SP direction with the degree closely related with the width of the boundaries.</div>","PeriodicalId":22100,"journal":{"name":"Surface Science","volume":null,"pages":null},"PeriodicalIF":1.9,"publicationDate":"2024-05-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141025205","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}

引用次数: 0

Theoretical and experimental study on gas sensing properties of SnO2-graphene sensor for SF6 decomposition products 二氧化锡-石墨烯传感器对 SF6 分解产物气体传感特性的理论与实验研究

IF 1.9 4区化学

Surface Science Pub Date : 2024-05-13 DOI: 10.1016/j.susc.2024.122510

Jiarui Yang , Fan Li , Yanhan Zhu , Yihan Yang , Tingting Wang , Jiangqian Huang , Yingang Gui

{"title":"Theoretical and experimental study on gas sensing properties of SnO2-graphene sensor for SF6 decomposition products","authors":"Jiarui Yang , Fan Li , Yanhan Zhu , Yihan Yang , Tingting Wang , Jiangqian Huang , Yingang Gui","doi":"10.1016/j.susc.2024.122510","DOIUrl":"10.1016/j.susc.2024.122510","url":null,"abstract":"<div>Based on theoretical calculation and experimental detection, SnO2-modified graphene (SnO2-graphene) was proposed as a gas-sensing material for the SF6 characteristic decomposition products (SO2, H2S, SOF2, SO2F2) in SF6-insulated equipment. Based on density functional theory calculations, the most stable modifying structure of single and double SnO2 on the surface of graphene is optimized. The adsorption structure, adsorption energy, and charge transfer of four gas molecules on the surface of SnO2-graphene are calculated and analyzed. Then the total density of states (DOS) and partial density of states (PDOS) of the system before and after gas adsorption were compared and analyzed to explore the interaction mechanism between different gases and SnO2-graphene. In experimental study, graphene was prepared by the modified Hummers oxidation–reduction method in the laboratory. four concentration gradients of SnO2 modified on the surface of graphene, and then specific gas sensing experiments were carried out with 10, 25, 50, 100 ppm of the SF6 characteristic decomposition products. The gap between simulation and experiment is compared and analyzed, which lays a theoretical and experimental foundation for the development of new specific sensors.</div>","PeriodicalId":22100,"journal":{"name":"Surface Science","volume":null,"pages":null},"PeriodicalIF":1.9,"publicationDate":"2024-05-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141060931","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}

引用次数: 0

Insight into the effects of gas molecules-adsorbed on 2D-FeS2: A DFT study 洞察气体分子吸附在二维-FeS2 上的影响：DFT 研究

IF 1.9 4区化学

Surface Science Pub Date : 2024-05-13 DOI: 10.1016/j.susc.2024.122509

Fen-Ning Zhao , Fu-Ling Tang , Hong-Tao Xue , Cheng-Dong Wei

{"title":"Insight into the effects of gas molecules-adsorbed on 2D-FeS2: A DFT study","authors":"Fen-Ning Zhao , Fu-Ling Tang , Hong-Tao Xue , Cheng-Dong Wei","doi":"10.1016/j.susc.2024.122509","DOIUrl":"10.1016/j.susc.2024.122509","url":null,"abstract":"<div>Lithium-sulfur (Li-S) batteries are especially competitive in the energy sector due to their excellent performances, like preferable energy density and economic benefits. Studying the adsorption of gas molecules on electrode materials has potential engineering significance for Li-S batteries since they have a highly osmotic potential, which causes unavoidable damage to batteries. In this work, the adsorption phenomenon of common gas molecules (H2O, N2, H2, CO2, and O2) on the two-dimensional pyrite (2D-FeS2) cathode material surface, as well as the effects on the electronic and electrochemical properties, were investigated by the first-principles calculations. The adsorption capabilities were estimated by adsorption energy and Mulliken population analysis. Simulation results demonstrated that whole adsorption energies were less than -1.0 eV and larger than -0.6 eV, which shows a physisorption nature. Among them, the O-S bond of O2/2D-FeS2 has the strongest strength. Electronic structure calculations suggested that 2D-FeS2 maintained good conductivity after gas molecules were adsorbed, achieving efficient transfer between electron, lithium, and sulfur intermediates. Additionally, ab initio molecular dynamics (AIMD) simulations showed that Li+ exhibits excellent diffusion performance and low activation energy at different temperatures. 2D-FeS2 still has a stable electrochemical working window (1.87 ∼ 2.47 V), while the theoretical open current voltage is damaged by gas molecule adsorption. Consequently, this work theoretically reveals the effect of gas molecules on the cathode materials for Li-S batteries, which has guide meaning for engineering.</div>","PeriodicalId":22100,"journal":{"name":"Surface Science","volume":null,"pages":null},"PeriodicalIF":1.9,"publicationDate":"2024-05-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141060933","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}

引用次数: 0

From structure to surface tension of small silicon clusters by Quantum Monte Carlo simulations 通过量子蒙特卡洛模拟研究小硅团簇的结构和表面张力

IF 1.9 4区化学

Surface Science Pub Date : 2024-05-10 DOI: 10.1016/j.susc.2024.122507

B.G.A. Brito , G.-Q. Hai , L. Cândido

{"title":"From structure to surface tension of small silicon clusters by Quantum Monte Carlo simulations","authors":"B.G.A. Brito , G.-Q. Hai , L. Cândido","doi":"10.1016/j.susc.2024.122507","DOIUrl":"10.1016/j.susc.2024.122507","url":null,"abstract":"<div>We investigate the structural, surface and electronic properties of small silicon clusters Si<math><msub><mrow></mrow><mrow><mi>n</mi></mrow></msub></math> (for <math><mrow><mi>n</mi><mo>=</mo><mn>2</mn></mrow></math> to 15) using HF, DFT and FN-DMC calculations. We analyze the atomic configurations, surface properties and electronic structures and show that the radius and average surface area of the clusters can be modeled by a Jellium-type model. We found that the surface tension <math><mi>σ</mi></math> of the clusters decreases with increasing cluster size in the range of the clusters under investigation. An estimate of the surface tension for bulk silicon yields <math><mrow><msub><mrow><mi>σ</mi></mrow><mrow><mi>b</mi><mi>u</mi><mi>l</mi><mi>k</mi></mrow></msub><mo>=</mo><mn>0</mn><mo>.</mo><mn>88</mn><mrow><mo>(</mo><mn>3</mn><mo>)</mo></mrow></mrow></math> J/m2 in agreement with recent experiments. The average bond length of the clusters shows a non-monotonic behavior. Smaller clusters exhibit a high spin state influenced by electron correlation, especially during the 2D to 3D structural transition, which occurs at <math><mrow><mi>n</mi><mo>=</mo><mn>4</mn></mrow></math> to <math><mrow><mi>n</mi><mo>=</mo><mn>5</mn></mrow></math>. We also find that the Si4, Si10 and Si12 clusters exhibit enhanced stability due to electron correlation. Our results are consistent with the experiments on bond length, binding energy and dissociation energy.</div>","PeriodicalId":22100,"journal":{"name":"Surface Science","volume":null,"pages":null},"PeriodicalIF":1.9,"publicationDate":"2024-05-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141029487","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}

引用次数: 0

Pit-formation in germanium homoepitaxial layers 锗同外延层中的凹坑形成

IF 1.9 4区化学

Surface Science Pub Date : 2024-05-08 DOI: 10.1016/j.susc.2024.122505

Maximilian Oezkent, Yujia Liu, Chen-Hsun Lu, Torsten Boeck, Kevin-P. Gradwohl

{"title":"Pit-formation in germanium homoepitaxial layers","authors":"Maximilian Oezkent, Yujia Liu, Chen-Hsun Lu, Torsten Boeck, Kevin-P. Gradwohl","doi":"10.1016/j.susc.2024.122505","DOIUrl":"10.1016/j.susc.2024.122505","url":null,"abstract":"<div>With increasing importance of germanium (Ge) for semiconductor quantum technologies, the necessity of growing defect-free Ge films has become crucial. Here, Ge homoepitaxial growth experiments were conducted using molecular beam epitaxy (MBE). This requires a smooth (<math><mrow><msub><mrow><mi>σ</mi></mrow><mrow><mi>r</mi><mi>m</mi><mi>s</mi></mrow></msub><mo>≤</mo><mn>10</mn></mrow></math> Å) and contamination-free substrate surface. We have shown that common ex-situ wet chemical cleaning methods are not sufficient. Foreign atoms like carbon stick to the substrate surface and tend to form clusters which results in macroscopic growth defects which are referred here as pits. The density of such pits is in the range of <math><mrow><mn>1</mn><msup><mrow><mn>0</mn></mrow><mrow><mn>6</mn></mrow></msup></mrow></math> to <math><mrow><mn>1</mn><msup><mrow><mn>0</mn></mrow><mrow><mn>9</mn></mrow></msup></mrow></math> cm−2. The formation and characteristics of the pits have been investigated. Pits emerge after a growth at 370 °C with a thickness of above 5 nm . At growth temperatures lower than 300 °C, the density of pits increases, while it decreases at temperatures higher than 400 °C. Pits can be faceted with the main facets being {1 1 3} and {3 15 23}.Furthermore, a procedure is presented involving a Ge buffer growth at room temperature with a high growth rate (0.02 nm/s). This leads to a coverage of present contamination and the formation of a new substrate surface which prevent pit formation.</div>","PeriodicalId":22100,"journal":{"name":"Surface Science","volume":null,"pages":null},"PeriodicalIF":1.9,"publicationDate":"2024-05-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.sciencedirect.com/science/article/pii/S0039602824000566/pdfft?md5=e90b50e08d1e1a7d14a8183b59f4d0e6&pid=1-s2.0-S0039602824000566-main.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141045009","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Interfacial molecular structure and orientation evolution of the polystyrene under confinement during annealing revealed by sum frequency generation vibrational spectroscopy 通过和频发生振动光谱揭示退火过程中受限聚苯乙烯的界面分子结构和取向演变

IF 1.9 4区化学

Surface Science Pub Date : 2024-05-07 DOI: 10.1016/j.susc.2024.122506

Mingfeng Zhang , Xintong Hu , Ziyun Wang , De Hou , Linhua Hu , Bolin Li , Ganhong Zheng , Zhigao Sheng

{"title":"Interfacial molecular structure and orientation evolution of the polystyrene under confinement during annealing revealed by sum frequency generation vibrational spectroscopy","authors":"Mingfeng Zhang , Xintong Hu , Ziyun Wang , De Hou , Linhua Hu , Bolin Li , Ganhong Zheng , Zhigao Sheng","doi":"10.1016/j.susc.2024.122506","DOIUrl":"https://doi.org/10.1016/j.susc.2024.122506","url":null,"abstract":"<div>The geometrical confinement directly affects many crucial properties of polymer thin films by interfacial interactions. A key to understanding the role of these interfacial interactions is to specifically probe the confined interface at the molecular level and in situ. However, the direct and nondestructive detection of interfacial polymer structures under confinement is very difficult. In this study, specific interface-sensitive sum frequency generation (SFG) spectroscopy was applied to study the deuterated PS (d8-PS) film confined between hydrogenated poly (methyl methacrylate) (PMMA) films at the molecular level and in situ. The results showed that the ordering/orientation of the PS chain (backbone and phenyl group) evolved at the buried d8-PS/PMMA interface during annealing. The tilt angle of the PS phenyl group increased while the twist angle decreased with elevated annealing temperature. Both overall SFG ssp and ppp intensities decreased after annealing at 433 K for 24 h, indicating that PS chains entangled with or penetrated the PMMA chains at the confined interface. This study qualitatively and quantitatively revealed the interfacial structure and structural evolution of the PS chain confined between PMMA films in situ during annealing, which is beneficial to the molecular-level understanding of the interfacial chain conformational relaxation of polymers under confinement.</div>","PeriodicalId":22100,"journal":{"name":"Surface Science","volume":null,"pages":null},"PeriodicalIF":1.9,"publicationDate":"2024-05-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140906566","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}

引用次数: 0

Yu–Shiba–Rusinov states induced by single Fe atoms on reconstructed compound superconductor V3Si 单个铁原子在重构复合超导体 V3Si 上诱导的 Yu-Shiba-Rusinov 态

IF 1.9 4区化学

Surface Science Pub Date : 2024-05-04 DOI: 10.1016/j.susc.2024.122504

Bastian Noßmann , Zuodong Yu , Ankur Das , Stefan Schulte , Nicolas Néel , Chien-Te Wu , Stefan Kirchner , Jörg Kröger

引用次数: 0

Preface - Young Investigator 2023 序言 - 2023 年青年调查员

IF 1.9 4区化学

Surface Science Pub Date : 2024-04-30 DOI: 10.1016/j.susc.2024.122503

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Electronic and optical properties of doped monolayer MoS2 under shear deformation 剪切变形下掺杂单层 MoS2 的电子和光学特性

IF 1.9 4区化学

Surface Science Pub Date : 2024-04-23 DOI: 10.1016/j.susc.2024.122502

Xuewen Gao , Ying Wang , Qing Su , Nan Yang , Guili Liu , Guoying Zhang

{"title":"Electronic and optical properties of doped monolayer MoS2 under shear deformation","authors":"Xuewen Gao , Ying Wang , Qing Su , Nan Yang , Guili Liu , Guoying Zhang","doi":"10.1016/j.susc.2024.122502","DOIUrl":"10.1016/j.susc.2024.122502","url":null,"abstract":"<div>The effect of O-atom doping on the electronic and optical properties of monolayer MoS2 under shear deformation has been systematically investigated using first principles. The results show that shear deformation reduces the structural stability of the doped system. The forbidden band width of the doped system decreases sequentially with increasing shear deformation, while conductivity increases. The density of states of both intrinsic and doped systems is primarily contributed by the 4d and 3p orbitals of the Mo and S atoms, respectively. Analysis of the optical properties reveals that shear deformation enhances the static permittivity of the doped systems, leading to an increased ability to bind charges. Additionally, absorption and reflection peaks of all doped systems occur in the ultraviolet region. Compared to the doped system without shear deformation, absorption peaks of the remaining doped systems shift towards the high energy region, resulting in enhanced utilization of ultraviolet light. In the energy range of 16.7–17.3 eV, peak energy loss of all doped systems decreases sequentially, suggesting that shear deformation can reduce energy loss. These results demonstrate that shear deformation can modulate the optoelectronic properties of O-doped monolayer MoS2 and provide a theoretical foundation for practical applications in semiconductor devices.</div>","PeriodicalId":22100,"journal":{"name":"Surface Science","volume":null,"pages":null},"PeriodicalIF":1.9,"publicationDate":"2024-04-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140770941","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}

引用次数: 0