Surface Science最新文献

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

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

Tetsuya Aruga

引用次数: 0

Boronic acid adsorption on TiO2 rutile (110): A DFT+U study 二氧化钛金红石（110）上硼酸吸附的DFT+U研究

IF 2.1 4区化学

Surface Science Pub Date : 2025-05-19 DOI: 10.1016/j.susc.2025.122777

Leah Isseroff Bendavid, Brandon Lam, Ziyi Che

{"title":"Boronic acid adsorption on TiO2 rutile (110): A DFT+U study","authors":"Leah Isseroff Bendavid, Brandon Lam, Ziyi Che","doi":"10.1016/j.susc.2025.122777","DOIUrl":"10.1016/j.susc.2025.122777","url":null,"abstract":"<div><div>Surface modification of TiO<sub>2</sub> 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 TiO<sub>2</sub>. 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 TiO<sub>2</sub> 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}

引用次数: 0

Phosphonic acid adsorption on α-Bi2O3 surfaces 磷酸在α-Bi2O3表面的吸附

IF 2.1 4区化学

Surface Science Pub Date : 2025-05-16 DOI: 10.1016/j.susc.2025.122776

A. Bocchini , S. Kollmann , U. Gerstmann , W.G. Schmidt , G. Grundmeier

引用次数: 0

Effect of biaxial strain on monolayer and defective SnSe2 systems: A first-principles study 双轴应变对单层和缺陷SnSe2体系的影响：第一性原理研究

IF 2.1 4区化学

Surface Science Pub Date : 2025-05-08 DOI: 10.1016/j.susc.2025.122773

Miaomiao Lou , Guili Liu , Meng Xu , Yuan Liu , Guoying Zhang

{"title":"Effect of biaxial strain on monolayer and defective SnSe2 systems: A first-principles study","authors":"Miaomiao Lou , Guili Liu , Meng Xu , Yuan Liu , Guoying Zhang","doi":"10.1016/j.susc.2025.122773","DOIUrl":"10.1016/j.susc.2025.122773","url":null,"abstract":"<div><div>In this study, the structural stability, electronic structure, and optical properties of monolayer 2D material SnSe<sub>2</sub> and Se vacancy defect systems under biaxial strain were investigated based on first-principle calculations. The findings showed that the structural stability of a single Se vacancy system is higher than that of a single Sn or two Se vacancy systems. In addition, phonon spectra and AIMD calculations verified the rationality and excellent dynamics stability of the SnSe<sub>2</sub> structure. Electronic structure analysis showed that pristine monolayer SnSe<sub>2</sub> is an indirect bandgap semiconductor with a bandgap of 0.851 eV. The vacancies of Se atoms make the SnSe<sub>2</sub> system close to semi-metallic properties, significantly improving its conductivity. Under the compressive strain of 3%, the band gap type of the defect system is transformed. The optical properties showed that the peak of <em>ε</em><sub>1</sub>(ω) and <em>ε</em><sub>2</sub>(ω) for the pristine monolayer SnSe<sub>2</sub> system produced a redshift under biaxial tensile strain. After the Se atom vacancy, the peak of <em>ε</em><sub>1</sub>(ω) and <em>ε</em><sub>2</sub>(ω) increased significantly. The absorption and reflection peaks of the pristine monolayer SnSe<sub>2</sub> and Se vacancy systems were redshifted under the biaxial compressive strain and blue-shifted under the biaxial tensile strain. The combined action of defects and biaxial strain enhances light absorption in the infrared region and provides a powerful theoretical basis for exploring optoelectronics.</div></div>","PeriodicalId":22100,"journal":{"name":"Surface Science","volume":"759 ","pages":"Article 122773"},"PeriodicalIF":2.1,"publicationDate":"2025-05-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143931321","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

The effect of Al component on the adsorption structure of doped precursors on the NH2covered AlxGa1-xN(0001) surfaces Al组分对掺杂前驱体在nh2覆盖AlxGa1-xN（0001）表面吸附结构的影响

IF 2.1 4区化学

Surface Science Pub Date : 2025-05-08 DOI: 10.1016/j.susc.2025.122772

Jianjiao Jin , Liu Tang , Liangqin Wu , Chongyu Li , Lei Wang , Qiusheng Ru

{"title":"The effect of Al component on the adsorption structure of doped precursors on the NH2covered AlxGa1-xN(0001) surfaces","authors":"Jianjiao Jin , Liu Tang , Liangqin Wu , Chongyu Li , Lei Wang , Qiusheng Ru","doi":"10.1016/j.susc.2025.122772","DOIUrl":"10.1016/j.susc.2025.122772","url":null,"abstract":"<div><div>Using the first-principles pseudopotential plane wave method based on density functional theory, a detailed computational analysis of the adsorption structure of dopant precursors (Mg and Si atoms) on the NH<sub>2</sub>-covered Al<sub>x</sub>Ga<sub>1-x</sub>N(0001) surface with different Al components was carried out. By analyzing the surface adsorption energy, partial wave density of states, and Mulliken population, the possible stable adsorption structures were determined. The research found that: for the NH<sub>2</sub>-covered Al<sub>x</sub>Ga<sub>1-x</sub>N(0001) adsorption surface, all adsorption precursors have only T4 and H3 adsorption sites and the adsorption mechanism is independent of the surface Al composition. With the increase of the Al component in the adsorption surface, the bond energy weakens. The Ga-rich (0001) surface and the H3 adsorption site are more conducive to the adsorption growth of the precursor, and the higher or lower surface Al component is not conducive to adsorption growth; the NH<sub>2</sub>-covered Al<sub>x</sub>Ga<sub>1-x</sub>N(0001) surface is conducive to n-type doping rather than p-type doping.</div></div>","PeriodicalId":22100,"journal":{"name":"Surface Science","volume":"760 ","pages":"Article 122772"},"PeriodicalIF":2.1,"publicationDate":"2025-05-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144071909","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

Iodine adsorption on the Ag(110) surface: Uniaxial compression and iodide growth Ag（110）表面的碘吸附：单轴压缩和碘化物生长

IF 2.1 4区化学

Surface Science Pub Date : 2025-05-06 DOI: 10.1016/j.susc.2025.122769

B.V. Andryushechkin , V.S. Denisenkov , N.S. Komarov , T.V. Pavlova

{"title":"Iodine adsorption on the Ag(110) surface: Uniaxial compression and iodide growth","authors":"B.V. Andryushechkin , V.S. Denisenkov , N.S. Komarov , T.V. Pavlova","doi":"10.1016/j.susc.2025.122769","DOIUrl":"10.1016/j.susc.2025.122769","url":null,"abstract":"<div><div>Adsorption of iodine on Ag(110) has been studied in ultra high vacuum with room temperature scanning tunneling microscopy (STM) and low energy electron diffraction (LEED) in combination with density functional theory (DFT) calculations. It was found that at low coverages iodine forms <span><math><mrow><mi>c</mi><mrow><mo>(</mo><mn>2</mn><mo>×</mo><mn>2</mn><mo>)</mo></mrow></mrow></math></span> structure. Further adsorption of iodine leads to compression of atoms in the troughs along <span><math><mrow><mo><</mo><mn>110</mn><mo>></mo></mrow></math></span> direction and formation of domain walls separating <span><math><mrow><mi>c</mi><mrow><mo>(</mo><mn>2</mn><mo>×</mo><mn>2</mn><mo>)</mo></mrow></mrow></math></span> domains. As the coverage increases compression in the troughs causes domain walls to disappear and iodine atoms to form a distorted hexagonal structure. This structure is compressed with more iodine on the surface. With further exposure to iodine AgI islands are formed on the monolayer of iodine. The formation of islands begins at the edges of atomic steps and it was found that the top layers of islands also have distorted hexagonal structure. In this structure one of the directions of atomic rows coincide with the <span><math><mrow><mo><</mo><mn>110</mn><mo>></mo></mrow></math></span> direction of the substrate. The other two directions of atomic rows are turned relatively to substrate causing a moire pattern on the surface of islands. The AgI growth occurs in the form of double layer honeycomb (DLHC) sandwich-like structure.</div></div>","PeriodicalId":22100,"journal":{"name":"Surface Science","volume":"760 ","pages":"Article 122769"},"PeriodicalIF":2.1,"publicationDate":"2025-05-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143942052","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

First principles study on the early nucleation process of carbon nanotubes on Ni (1 1 1) surface Ni（1111）表面碳纳米管早期成核过程的第一性原理研究

IF 2.1 4区化学

Surface Science Pub Date : 2025-05-05 DOI: 10.1016/j.susc.2025.122774

Zhenbang Chu, Kai Ying, Jie Liang

{"title":"First principles study on the early nucleation process of carbon nanotubes on Ni (1 1 1) surface","authors":"Zhenbang Chu, Kai Ying, Jie Liang","doi":"10.1016/j.susc.2025.122774","DOIUrl":"10.1016/j.susc.2025.122774","url":null,"abstract":"<div><div>As process technology continues to evolve, the dimensions of integrated circuits are progressively diminishing, and consequently, the space designated for interconnects is likewise shrinking. Consequently, traditional copper interconnects are struggling to fulfill the growing demands, necessitating the search for alternative interconnect materials to supersede copper. Among the various prospective materials, carbon nanotubes(CNTs) have garnered considerable research focus. Nevertheless, the challenge of forming interconnects via the growth of CNTs within through-silicon vias(TSVs) through chemical vapor deposition(CVD) currently encounters hurdles pertaining to the control of CNT chirality and growth temperature. In this investigation, density functional theory(DFT) was utilized to delve into the energetics of the nascent nucleation phase of CNTs growing on Ni(1 1 1) surfaces. We examined the energetics associated with the formation of C<sub>2</sub> to C<sub>4</sub> clusters and computed the diffusion barriers for these clusters, revealing that C<sub>3</sub> exhibits the lowest diffusion barrier. Additionally, in our energetics calculations for the formation of C<sub>5</sub> and C<sub>6</sub> clusters, we took into account nearly all conceivable scenarios. This research holds paramount significance for elucidating the growth mechanisms of carbon nanotubes on Ni(1 1 1) surfaces during the CVD process.</div></div>","PeriodicalId":22100,"journal":{"name":"Surface Science","volume":"759 ","pages":"Article 122774"},"PeriodicalIF":2.1,"publicationDate":"2025-05-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143928875","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

Influence of the surface reconstruction on self-assembly of diazaphenalene on Au(111) 表面重构对金（111）上二叠苯烯自组装的影响

IF 2.1 4区化学

Surface Science Pub Date : 2025-04-26 DOI: 10.1016/j.susc.2025.122747

Takashi Yokoyama , Naoka Kondo , Hiroaki Suzuki , Masa-aki Haga , Masaki Kawano

引用次数: 0

Ge(110) c(8×10) reconstructions stabilized by vibrations Ge(110) c（8×10）重建通过振动稳定

IF 2.1 4区化学

Surface Science Pub Date : 2025-04-25 DOI: 10.1016/j.susc.2025.122761

Jarek Dąbrowski

{"title":"Ge(110) c(8×10) reconstructions stabilized by vibrations","authors":"Jarek Dąbrowski","doi":"10.1016/j.susc.2025.122761","DOIUrl":"10.1016/j.susc.2025.122761","url":null,"abstract":"<div><div>Determining the atomic structure of a surface is essential for reliable simulations and in-depth exploration of chemical and atomic-scale physical processes. Using Ge(110) c(8 × 10) as a case study, this work employs Density Functional Theory (DFT) calculations to examine the role of vibrational entropy in surface reconstruction stability. The Ge(110) c(8 × 10) unit cell consists of interstitial-based pentamers (Universal Building Block model, UBB) interspersed with regions appearing in STM images as unreconstructed. DFT calculations predict that adding more pentamers <em>lowers</em> the surface energy, contradicting experimental findings. This discrepancy is resolved when vibrational entropy is accounted for and <em>surface divacancies</em> are introduced in addition to the UBB pentamers. These divacancies are similar to those proposed earlier in the Tetramer-Heptagonal and Tetragonal Ring (THTR) reconstruction model. The nearest neighbors of the vacancy sites are rebonded as on monatomic step edges. The differences in the vibrational entropy contributed by pentamers, divacancies, and unreconstructed surface stabilize Ge(110) c(8 × 10) reconstructions with the pentamer density observed experimentally. The presence of divacancies is conceptually consistent with the presence of monatomic steps in Ge(110) “16×2″, the most stable reconstruction of this surface.</div></div>","PeriodicalId":22100,"journal":{"name":"Surface Science","volume":"759 ","pages":"Article 122761"},"PeriodicalIF":2.1,"publicationDate":"2025-04-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143899723","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

Preface - Young Investigator 2024 前言-青年调查员2024

IF 2.1 4区化学

Surface Science Pub Date : 2025-04-24 DOI: 10.1016/j.susc.2025.122762

Hans-Peter Steinrück

引用次数: 0