Surface Science最新文献

英文中文

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 Q3 CHEMISTRY, PHYSICAL

Surface Science

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

Leah Isseroff Bendavid, Brandon Lam, Ziyi Che

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+U 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.

TiO2的表面修饰在许多光电应用中是至关重要的，例如在染料敏化太阳能电池（DSSCs）中，锚定基团促进染料分子与纳米TiO2的共价结合。锚定基团影响了半导体与染料敏化剂之间的连接稳定性和电子耦合，从而影响了DSSC的效率。在这项研究中，我们探索硼酸作为一种新的替代常用的锚定基团。通过引入不同的官能团，特别是甲基、苯基和氟苯基，我们研究了硼酸锚定在TiO2金红石（110）表面的稳定性优化。这个完全计算的研究采用密度泛函理论与DFT+U哈伯德校正和D3色散校正。分析了一系列分子和解离吸附结构，以确定主要的吸附模式。此外，吸附模拟了多种表面尺寸，以评估表面覆盖对吸附质构型和吸附能的影响。我们发现，为了获得可靠的吸附能，必须使用更大的表面电池。双齿双解离结构被确定为主要的吸附模式。随着官能团的引入，尤其是苯基的引入，吸附作用得到加强。我们的研究结果表明，硼酸是一种可行的替代传统锚定基团。

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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 Q3 CHEMISTRY, PHYSICAL

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

In this joint experiment-theory work the adsorption of organophosphonic acids on

α

-Bi

_{2}

_{3}

surfaces is studied by means of X-ray photoelectron spectroscopy (XPS), diffuse reflectance infrared Fourier transform spectroscopy (DRIFTS), as well as density functional theory (DFT). The present results demonstrate the formation of a full bidentate-bonded monolayer structure with an all-trans configuration of the aliphatic chains, whereby the evolution of the monolayer can be monitored via the shape of XPS spectra. Our results for the model oxide are a basis for the surface modification of oxide covered Bi with functional organophosphonic acids.

本文采用x射线光电子能谱（XPS）、漫反射红外傅立叶变换光谱（DRIFTS）和密度泛函理论（DFT）研究了有机膦酸在α-Bi2O3表面的吸附。目前的结果表明，形成了具有脂肪链全反式构型的完整双齿键单层结构，通过XPS光谱的形状可以监测单层结构的演变。我们对模型氧化物的研究结果为用功能性有机膦酸对氧化铋进行表面改性奠定了基础。

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 Q3 CHEMISTRY, PHYSICAL

Surface Science

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

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

In this study, the structural stability, electronic structure, and optical properties of monolayer 2D material SnSe₂ 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 SnSe₂ structure. Electronic structure analysis showed that pristine monolayer SnSe₂ is an indirect bandgap semiconductor with a bandgap of 0.851 eV. The vacancies of Se atoms make the SnSe₂ 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 ε₁(ω) and ε₂(ω) for the pristine monolayer SnSe₂ system produced a redshift under biaxial tensile strain. After the Se atom vacancy, the peak of ε₁(ω) and ε₂(ω) increased significantly. The absorption and reflection peaks of the pristine monolayer SnSe₂ 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.

在本研究中，基于第一性原理计算研究了单层二维材料SnSe2和Se空位缺陷体系在双轴应变下的结构稳定性、电子结构和光学性质。结果表明，单个Se空位体系的结构稳定性高于单个Sn或两个Se空位体系。此外，声子谱和AIMD计算验证了SnSe2结构的合理性和良好的动力学稳定性。电子结构分析表明，原始单层SnSe2为间接带隙半导体，带隙为0.851 eV。Se原子的空位使得SnSe2体系接近半金属性质，显著提高了其导电性。在3%的压缩应变下，缺陷体系的带隙类型发生了转变。光学性质表明，原始单层SnSe2体系的ε1（ω）和ε2（ω）峰在双轴拉伸应变作用下产生红移。Se原子空位后，ε1（ω）和ε2（ω）的峰值显著升高。原始单层SnSe2和Se空位体系的吸收和反射峰在双轴压缩应变下发生红移，在双轴拉伸应变下发生蓝移。缺陷和双轴应变的共同作用增强了红外区的光吸收，为探索光电子学提供了有力的理论基础。

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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 Q3 CHEMISTRY, PHYSICAL

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

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 NH₂-covered Al_xGa_1-xN(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 NH₂-covered Al_xGa_1-xN(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 NH₂-covered Al_xGa_1-xN(0001) surface is conducive to n-type doping rather than p-type doping.

采用基于密度泛函理论的第一性原理赝势平面波方法，对掺杂前驱体（Mg和Si原子）在不同Al组分的nh2覆盖AlxGa1-xN（0001）表面的吸附结构进行了详细的计算分析。通过分析表面吸附能、态的分波密度和Mulliken居群，确定了可能的稳定吸附结构。研究发现：对于nh2覆盖的AlxGa1-xN（0001）吸附表面，所有的吸附前驱体都只有T4和H3吸附位点，并且吸附机制与表面Al组成无关。随着吸附表面Al组分的增加，键能减弱。富ga（0001）表面和H3吸附位点更有利于前驱体的吸附生长，而表面Al组分较高或较低则不利于吸附生长；nh2覆盖的AlxGa1-xN（0001）表面有利于n型掺杂而非p型掺杂。

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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 Q3 CHEMISTRY, PHYSICAL

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

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

c (2 \times 2)

structure. Further adsorption of iodine leads to compression of atoms in the troughs along

< 110 >

direction and formation of domain walls separating

c (2 \times 2)

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

< 110 >

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.

利用室温扫描隧道显微镜（STM）和低能电子衍射（LEED）结合密度泛函理论（DFT）计算，研究了超高真空条件下Ag（110）对碘的吸附。发现在低覆盖率下，碘形成c（2×2）结构。碘的进一步吸附导致沿[lt；110>]槽中的原子被压缩。分离c（2×2）畴的方向和畴壁的形成。随着覆盖范围的增加，槽内的压缩导致畴壁消失，碘原子形成扭曲的六边形结构。这种结构被表面上更多的碘所压缩。随着碘的进一步暴露，AgI岛在单层碘上形成。岛屿的形成始于原子台阶的边缘，发现岛屿的顶层也具有扭曲的六边形结构。在这个结构中，原子行有一个方向与“x”相一致。基底的方向。原子排的另外两个方向相对于基底转动，在岛屿表面形成云纹图案。AgI以双层蜂窝状（DLHC）三明治状结构生长。

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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 Q3 CHEMISTRY, PHYSICAL

Surface Science

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

Zhenbang Chu, Kai Ying, Jie Liang

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 C₂ to C₄ clusters and computed the diffusion barriers for these clusters, revealing that C₃ exhibits the lowest diffusion barrier. Additionally, in our energetics calculations for the formation of C₅ and C₆ 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.

随着工艺技术的不断发展，集成电路的尺寸逐渐缩小，因此，用于互连的空间也在缩小。因此，传统的铜互连正在努力满足日益增长的需求，有必要寻找替代互连材料来取代铜。在众多具有发展前景的材料中，碳纳米管（CNTs）已成为研究热点。然而，通过化学气相沉积（CVD）在硅通孔（tsv）内生长碳纳米管形成互连的挑战目前遇到了与碳纳米管手性和生长温度控制有关的障碍。在本研究中，利用密度泛函理论（DFT）深入研究了在Ni（11 11）表面生长的碳纳米管新生成核阶段的能量学。我们研究了与C2到C4团簇形成相关的能量学，并计算了这些团簇的扩散屏障，结果表明C3的扩散屏障最低。此外，在我们对C5和C6星团形成的能量学计算中，我们考虑了几乎所有可能的情况。该研究对于阐明CVD过程中碳纳米管在Ni（11 11）表面的生长机制具有重要意义。

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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 Q3 CHEMISTRY, PHYSICAL

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

The coverage dependence of self-assembled structures for 1,3-diazaphenalene (DAP) has been investigated using low-temperature scanning tunneling microscopy and molecular orbitals calculations. We find that one dimensional zigzag chains of DAP are formed through sequential NH

\dots

N hydrogen bonding between molecules with a head-to-head configuration. These chains tend to align perpendicular to the bright lines of the reconstruction patterns on the Au(111) surface. Repulsive interactions between the chains are attributed to the formation of dipoles at the molecule-surface interface, which arise from electron transfer from DAP to the Au surface.

利用低温扫描隧道显微镜和分子轨道计算研究了1,3-二氮杂苯烯（DAP）自组装结构的覆盖依赖性。我们发现DAP的一维之字形链是通过具有头对头结构的分子之间的顺序NH⋯N氢键形成的。这些链倾向于垂直于Au（111）表面重建图案的亮线排列。链之间的排斥性相互作用归因于分子表面界面上偶极子的形成，这是由电子从DAP转移到Au表面引起的。

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 Q3 CHEMISTRY, PHYSICAL

Surface Science

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

Jarek Dąbrowski

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 lowers the surface energy, contradicting experimental findings. This discrepancy is resolved when vibrational entropy is accounted for and surface divacancies 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.

确定表面的原子结构对于化学和原子尺度物理过程的可靠模拟和深入探索至关重要。本研究以Ge(110) c（8 × 10）为例，采用密度泛函理论（DFT）计算来检验振动熵在表面重建稳定性中的作用。Ge(110) c（8 × 10）单元格由基于间隙的五聚体（通用构建块模型，UBB）组成，其中散布着在STM图像中显示为未重构的区域。DFT计算预测，加入更多的五聚体会降低表面能，这与实验结果相矛盾。当考虑振动熵和在UBB五聚体之外引入表面空位时，这种差异就得到了解决。这些空位类似于早先提出的四聚体-七方环和四方环（THTR）重建模型。空位空位最近的邻居像在单原子台阶边那样重键。实验观察到，五聚体、空位和未重构表面对Ge(110) c（8 × 10）重构的振动熵差异随五聚体密度的变化而稳定。空缺的存在在概念上与Ge(110) 16×2″中单原子步骤的存在是一致的，这是该表面最稳定的重建。

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引用次数: 0

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

IF 2.1 4区化学 Q3 CHEMISTRY, PHYSICAL

Surface Science

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

Hans-Peter Steinrück

引用次数: 0

The use of an Rh-intercalated SiC/graphene interface for CO2 electrochemical reduction: A theoretical investigation 铑插层SiC/石墨烯界面用于CO2电化学还原：理论研究

IF 2.1 4区化学 Q3 CHEMISTRY, PHYSICAL

Surface Science

Pub Date : 2025-04-21 DOI: 10.1016/j.susc.2025.122760

Munusamy Rajendran Ashwin Kishore , Karin Larsson

Electrochemical reduction of CO₂ to valuable fuels and chemicals is a promising way to reuse CO₂. The mechanism of CO₂ reduction on the Rh-intercalated SiC/graphene surface has here been investigated using spin-polarized DFT calculations. The energetically preferred pathways for the electrochemical CO₂ reduction to products like CO, HCOOH, CH₃OH, and CH₄ were then explored. The results showed that the production of CH₄ was more preferred compared to the other products for this specific catalyst material. The reaction pathway via an intermediate HCOOH adsorbate was found to be more favored, as compared with an intermediate CO adsorbate. Also, the formation of an intermediate COOH adsorbate was identified as the free energy rate-limiting step in the complete reduction reaction. The calculated limiting potential for the SiC/Rh/graphene catalyst was 0.36 V, and this catalyst was also found to exhibit a competitive selectivity with respect to the hydrogen evolution reaction.

电化学将二氧化碳还原为有价值的燃料和化学品是一种很有前途的二氧化碳再利用方法。本文利用自旋极化DFT计算研究了CO2在铑插层SiC/石墨烯表面的还原机理。然后探讨了电化学CO2还原为CO、HCOOH、CH3OH和CH4等产物的能量优选途径。结果表明，对于该催化剂材料，CH4的生成比其他产物更有利。与中间CO吸附物相比，中间HCOOH吸附物的反应途径更有利。在整个还原反应中，中间羧基吸附物的形成被认为是限制自由能速率的步骤。计算出SiC/Rh/石墨烯催化剂的极限电位为0.36 V，并且该催化剂在析氢反应中也表现出竞争性选择性。

引用次数: 0

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