Surface Science最新文献_第5页

Elemental Distribution and Melting Characteristics of FeNi nanoparticles on W(110) surfaces W(110) 表面铁镍纳米粒子的元素分布和熔融特性

IF 2.1 4区化学

Surface Science Pub Date : 2024-09-14 DOI: 10.1016/j.susc.2024.122606

Mahboobeh Ravankhah , Philipp Watermeyer , Gerhard Dehm , Mathias Getzlaff

{"title":"Elemental Distribution and Melting Characteristics of FeNi nanoparticles on W(110) surfaces","authors":"Mahboobeh Ravankhah , Philipp Watermeyer , Gerhard Dehm , Mathias Getzlaff","doi":"10.1016/j.susc.2024.122606","DOIUrl":"10.1016/j.susc.2024.122606","url":null,"abstract":"<div><p>In this report we describe new findings on the structure, composition and thermal stability of Fe<span><math><msub><mrow></mrow><mrow><mi>x</mi></mrow></msub></math></span>Ni<span><math><msub><mrow></mrow><mrow><mn>1</mn><mo>−</mo><mi>x</mi></mrow></msub></math></span> nanoparticles, synthesized via a magnetron sputtering source and deposited on a clean W(110) surface. The elemental distribution of the nanoparticles was determined by energy dispersive X-ray (EDX) and electron energy loss spectroscopy (EELS). The melting behavior of the nanoparticles was studied under UHV by scanning tunneling microscopy (STM) upon heating. Notably, it has been observed that the nanoparticle’s core is characterized by an enrichment of Ni atoms, while the shell shows a higher amount of Fe atoms. Specifically, in the case of Fe<sub>0.75</sub>Ni<sub>0.25</sub> and Fe<sub>0.25</sub>Ni<sub>0.75</sub>, where a Ni core is surrounded by a Fe shell, all nanoparticles completely liquefy after heating at 540 K. In contrast, the Fe<sub>0.50</sub>Ni<sub>0.50</sub> nanoparticles, which exhibit a homogeneous distribution of both elements, only begin to melt around 540 K.</p></div>","PeriodicalId":22100,"journal":{"name":"Surface Science","volume":"751 ","pages":"Article 122606"},"PeriodicalIF":2.1,"publicationDate":"2024-09-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142271191","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

Growth of an Fe buckled honeycomb lattice on Be(0001) 在 Be(0001) 上生长铁扣蜂窝晶格

IF 2.1 4区化学

Surface Science Pub Date : 2024-09-13 DOI: 10.1016/j.susc.2024.122609

Hermann Osterhage , Abid H. Khan , Karoline Oetker , Radek Dao , Samaneh Setayandeh , Roland Wiesendanger , Patrick Burr , Stefan Krause

引用次数: 0

Growth and Ag-encapsulation of Pt islands on Ag(111) at room temperature 室温下铂岛在 Ag(111) 上的生长和 Ag 封装

IF 2.1 4区化学

Surface Science Pub Date : 2024-09-12 DOI: 10.1016/j.susc.2024.122608

Buddhika S.A. Gedara, Michael Trenary

引用次数: 0

Reconstruction of calcite (10.4) manifests itself in the tip-assisted diffusion of water 方解石的重构（10.4）表现为尖端辅助水的扩散

IF 2.1 4区化学

Surface Science Pub Date : 2024-09-06 DOI: 10.1016/j.susc.2024.122598

Lea Klausfering , Florian Schneider , Ralf Bechstein, Angelika Kühnle

{"title":"Reconstruction of calcite (10.4) manifests itself in the tip-assisted diffusion of water","authors":"Lea Klausfering , Florian Schneider , Ralf Bechstein, Angelika Kühnle","doi":"10.1016/j.susc.2024.122598","DOIUrl":"10.1016/j.susc.2024.122598","url":null,"abstract":"<div><p>Calcite (calcium carbonate) is the most abundant carbonate in the Earth's crust. Due to its omnipresence it plays a prominent role in fields such as geochemistry, biomineralization and industrial processes. Moreover, the interaction of water with the most stable cleavage plane, calcite (10.4), has been studied intensively, elucidating atomic-scale details of water binding and structure formation on this surface. Interestingly, calcite (10.4) reconstructs under ultrahigh vacuum conditions, exhibiting a (2 × 1) surface unit cell. Although first indications of this reconstruction have been presented more than 20 years ago, a clear confirmation of the existence has been provided only very recently. Here, we study the tip-assisted diffusion of water molecules on calcite (10.4) under ultrahigh vacuum conditions. By recording images series using dynamic atomic force microscopy we follow the movement of water molecules on the surface kept at 140 K. Analyzing the change in consecutive images allows for elucidating details of the molecular movement on the surface. Most notably, the analysis reveals that water molecules occupy one type of adsorption position exclusively, while the other type is not adopted. Our analysis thus demonstrates that the (2 × 1) reconstruction manifests itself in the movement of single water molecules on this surface.</p></div>","PeriodicalId":22100,"journal":{"name":"Surface Science","volume":"751 ","pages":"Article 122598"},"PeriodicalIF":2.1,"publicationDate":"2024-09-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.sciencedirect.com/science/article/pii/S0039602824001493/pdfft?md5=3556086ff04a23d149cbe25dcc58ffcb&pid=1-s2.0-S0039602824001493-main.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142232030","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

An STM study on the diffusion of O atoms on a CO-covered Ru(0001) surface—The role of domain boundaries CO 覆盖的 Ru(0001) 表面上 O 原子扩散的 STM 研究--畴界的作用

IF 2.1 4区化学

Surface Science Pub Date : 2024-09-05 DOI: 10.1016/j.susc.2024.122597

Ann-Kathrin Kügler , Hannah Illner , Joost Wintterlin

{"title":"An STM study on the diffusion of O atoms on a CO-covered Ru(0001) surface—The role of domain boundaries","authors":"Ann-Kathrin Kügler , Hannah Illner , Joost Wintterlin","doi":"10.1016/j.susc.2024.122597","DOIUrl":"10.1016/j.susc.2024.122597","url":null,"abstract":"<div><p>We investigate tracer diffusion at the domain boundaries in an adsorption layer, an effect that corresponds to grain boundary diffusion in 3D polycrystalline solids. Experiments were performed on adsorbed O atoms on a Ru(0001) surface in a layer of CO molecules. The CO molecules form a <span><math><mrow><mrow><mo>(</mo><mrow><msqrt><mn>3</mn></msqrt><mspace></mspace><mi>x</mi><mspace></mspace><msqrt><mn>3</mn></msqrt></mrow><mo>)</mo></mrow><mi>R</mi><msup><mn>30</mn><mo>∘</mo></msup></mrow></math></span> structure which displays translational domains. High-speed scanning tunneling microscopy (STM) was used to image the motion of the O atoms. The data show that single O atoms preferentially move along the domain walls which in the STM movies appear as disordered, fluctuating stripes between the ordered domains. The diffusion coefficient of the O atoms is one order of magnitude higher than the diffusion coefficient in the ordered domains. By comparison with previous experiments on completely disordered CO layers, it is concluded that the diffusion is similarly promoted by the enhanced fluctuations in the disordered domain walls.</p></div>","PeriodicalId":22100,"journal":{"name":"Surface Science","volume":"751 ","pages":"Article 122597"},"PeriodicalIF":2.1,"publicationDate":"2024-09-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.sciencedirect.com/science/article/pii/S0039602824001481/pdfft?md5=56584dd5332ca4fc5c5a34180b11b3f8&pid=1-s2.0-S0039602824001481-main.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142167951","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

A comparative DFT study on NO2 adsorption and sensing activities of pristine, reduced and Pr3+-doped CeO2 (110) surface 原始、还原和掺杂 Pr3+ 的 CeO2 (110) 表面的二氧化氮吸附和传感活性的 DFT 比较研究

IF 2.1 4区化学

Surface Science Pub Date : 2024-09-05 DOI: 10.1016/j.susc.2024.122596

Bibekananda Rabha, Paritosh Mondal

{"title":"A comparative DFT study on NO2 adsorption and sensing activities of pristine, reduced and Pr3+-doped CeO2 (110) surface","authors":"Bibekananda Rabha, Paritosh Mondal","doi":"10.1016/j.susc.2024.122596","DOIUrl":"10.1016/j.susc.2024.122596","url":null,"abstract":"<div><p>Surface site activation enhances the sensing properties of the CeO<sub>2</sub> (110) surface. Herein, the adsorption of nitrogen dioxide (NO<sub>2</sub>) on pristine and modified CeO<sub>2</sub> (110) surfaces has been studied in detail using quantum chemical calculation. The introduction of the single praseodymium atom on the CeO<sub>2</sub> surface reduces its band gap from 1.93 to 0.53 eV, which in turn enhances the adsorption energy from -0.58 (pristine) to -1.34 eV (doped) and also prolongs the desorption time, indicating stronger adsorption ability. The density of states (DOS) and projected density of states (PDOS) analyses reveal that Pr doping modifies the electronic properties of the CeO<sub>2</sub> (110) surface which improves NO<sub>2</sub> sensitivity. Further, it is also observed that 0.57 eV increase in the work function for NO₂ adsorption on Pr doped CeO<sub>2</sub> surface, indicating stronger interaction compared to the pristine CeO<sub>2</sub>. In contrast, reduced CeO<sub>2</sub> surfaces do not exhibit any significant change in sensing properties. Thus, it is understood that Pr-doped CeO<sub>2</sub> (Pr/CeO<sub>2</sub>) surfaces exhibit better stability and sensitivity towards NO<sub>2</sub> adsorption compared to pristine and reduced surfaces. Therefore, this study provides insight into the rational design of advanced gas sensing materials based on modified CeO<sub>2</sub> (110) surfaces, contributing to the development of an efficient air quality monitoring system.</p></div>","PeriodicalId":22100,"journal":{"name":"Surface Science","volume":"751 ","pages":"Article 122596"},"PeriodicalIF":2.1,"publicationDate":"2024-09-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.sciencedirect.com/science/article/pii/S003960282400147X/pdfft?md5=da5d6fe58d0c46afcf6053356f53d89c&pid=1-s2.0-S003960282400147X-main.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142163699","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

Long timescale molecular dynamics simulations of carboxylic acid-modified anatase TiO2(101)-water interfaces using ab-initio deep neural network potentials 利用非原位深度神经网络势能对羧酸改性锐钛矿 TiO2(101)- 水界面进行长时间尺度分子动力学模拟

IF 2.1 4区化学

Surface Science Pub Date : 2024-09-01 DOI: 10.1016/j.susc.2024.122595

Abhinav S. Raman, Annabella Selloni

引用次数: 0

Formation and coarsening of epitaxially-supported metal nanoclusters 外延支撑金属纳米团簇的形成与粗化

IF 2.1 4区化学

Surface Science Pub Date : 2024-08-28 DOI: 10.1016/j.susc.2024.122581

Yong Han , Da-Jiang Liu , King C. Lai , Patricia A. Thiel , James W. Evans

{"title":"Formation and coarsening of epitaxially-supported metal nanoclusters","authors":"Yong Han , Da-Jiang Liu , King C. Lai , Patricia A. Thiel , James W. Evans","doi":"10.1016/j.susc.2024.122581","DOIUrl":"10.1016/j.susc.2024.122581","url":null,"abstract":"<div><div>This mini-review describes developments over the last ∼30 years in characterizing the nucleation & growth of epitaxially-supported metal nanoclusters (NCs) or islands during vapor deposition, as well as their post-deposition coarsening. A beyond-mean-field treatment for homogeneous nucleation & growth corrects the deficiencies of traditional treatments in describing, e.g., the island size distribution, but also necessitates consideration of the spatial distribution of islands and their capture zones. We discuss advances in modeling capabilities, including those based upon on an ab-initio level treatment of periphery diffusion kinetics, for description of the non-equilibrium growth shapes of these NCs, focusing on 2D NCs. For post-deposition coarsening of arrays of NCs, there is generally a competition between Ostwald Ripening (OR) and Smoluchowski Ripening (SR). SR is also known as Particle Migration & Coalescence. For 2D NCs in homoepitaxial systems, conventional OR is observed on pristine fcc(111) surfaces, dramatically enhanced OR in the presence of even trace amounts of chalcogens for Cu(111) and Ag(111), and anomalous OR on anisotropic fcc(110) surfaces. The unexpected discovery of SR for fcc(100) homoepitaxial systems prompted extensive analysis of the underlying diffusivities of 2D NCs as a function of size, as well as of NC coalescence dynamics. A comprehensive understanding of these processes is now available. Self-assembly of 3D NCs during deposition, issues related to heterogeneous nucleation, directed assembly, NC growth structure selection, and coarsening are addressed. For SR of 3D epitaxial NCs, recent insights into the size-dependence of diffusivity are described.</div></div>","PeriodicalId":22100,"journal":{"name":"Surface Science","volume":"751 ","pages":"Article 122581"},"PeriodicalIF":2.1,"publicationDate":"2024-08-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142532020","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

Two-dimensional conjugated metal–organic frameworks grown on a MoS2 surface 生长在 MoS2 表面的二维共轭金属有机框架

IF 2.1 4区化学

Surface Science Pub Date : 2024-08-28 DOI: 10.1016/j.susc.2024.122594

Chengkun Lyu , Calvin Pei Yu Wong , Yifan Gao , Xiaobo Wang , Li Huang , Kuan Eng Johnson Goh , Nian Lin

引用次数: 0

Modulation of monolayer SnSe2 optoelectronic properties by applied electric field and atomic doping 外加电场和原子掺杂对单层 SnSe2 光电特性的调制

IF 2.1 4区化学

Surface Science Pub Date : 2024-08-26 DOI: 10.1016/j.susc.2024.122591

Mengting Ma , Guili Liu , Guoying Zhang

{"title":"Modulation of monolayer SnSe2 optoelectronic properties by applied electric field and atomic doping","authors":"Mengting Ma , Guili Liu , Guoying Zhang","doi":"10.1016/j.susc.2024.122591","DOIUrl":"10.1016/j.susc.2024.122591","url":null,"abstract":"<div><p>Based on the first principles, we have calculated the influence of the applied electric field and doped X (X = N, P, As, Sb) atoms on the optoelectronic properties and phonon dispersion of the monolayer 2D material SnSe<sub>2</sub>. The calculation results show that intrinsic SnSe<sub>2</sub> is a semiconductor with a band gap value of 0.884 eV. The doping of X atoms improves the energy band tunability of the monolayer SnSe<sub>2</sub> system and becomes more stable. The N-doped SnSe<sub>2</sub> system has the most stable structure and the best doping performance. When the electric field strength of 0.3 V/Å is applied on the surface of the N-doped system, the band gap of the system increases. The energy gap gradually decreases when the electric field strength continues to increase from 0.3 V/Å to 0.9 V/Å. At an applied electric field strength of 0.9 V/Å, the system changes from semiconductor to metallic properties. As far as the optical properties are concerned, the applied electric field increases the static refractive index of the system, the imaginary part of the photoconductivity increases, the energy loss function decreases, and the light absorption performance improves. The applied electric field successfully enhanced the optical properties of the SnSe<sub>2</sub> system. The applied electric field strength of 0.9 V/Å doped N system has the best optical properties. This provides a new way to explore the optoelectronic devices based on the SnSe<sub>2</sub> doped system.</p></div>","PeriodicalId":22100,"journal":{"name":"Surface Science","volume":"750 ","pages":"Article 122591"},"PeriodicalIF":2.1,"publicationDate":"2024-08-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142099370","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