Yu-Qi Chen , Zong-Biao Ye , Fang-Ling Yang , Hong-Rui Tian , Tao Gao , Fu-Jun Gou
{"title":"用DFT分析Ru(0001)、Ru(10-10)和阶梯Ru(10-11)表面上碳的原子尺度行为:对EUV多层反射镜性能的影响","authors":"Yu-Qi Chen , Zong-Biao Ye , Fang-Ling Yang , Hong-Rui Tian , Tao Gao , Fu-Jun Gou","doi":"10.1016/j.vacuum.2025.114514","DOIUrl":null,"url":null,"abstract":"<div><div>This study employs density functional theory (DFT) to investigation elucidates crystallographic engineering principles governing carbon interaction dynamics across three representative ruthenium (Ru) surfaces: Ru(0001), Ru(10–10), and the stepped Ru(10–11) surfaces. Universally observed hollow-site adsorption preferences manifest site-specific hierarchy variations dictated by local coordination geometries, with covalent-metallic bonding hybridization driving substantial interfacial charge redistribution. These electronic structure variations induce crystallographic anisotropy in adsorption energetics, which fundamentally controls carbon transport mechanisms through surface-dependent kinetic regimes. Using the climbing image nudged elastic band (CI-NEB) method to analyze Ru surface crystallography provides insights into carbon dynamics: The stepped Ru(10–11) surface enables barrierless carbon penetration, but at the cost of structural vulnerability; the Ru(10–10) surface strikes a balance between cleanability and stability through selective kinetic bottlenecks; the Ru(0001) surface delays carbon penetration through cascaded barriers. This research provides an atomic-scale perspective on the challenges associated with removal of impurity carbon atoms from surfaces, offering theoretical insights for optimizing the design of ruthenium-based multilayer mirrors (MLMs) in extreme ultraviolet (EUV) applications.</div></div>","PeriodicalId":23559,"journal":{"name":"Vacuum","volume":"240 ","pages":"Article 114514"},"PeriodicalIF":3.8000,"publicationDate":"2025-06-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Atomic-scale analysis of carbon behavior on Ru(0001), Ru(10–10), and stepped Ru(10–11) surfaces using DFT: Implications for EUV multilayer mirror performance\",\"authors\":\"Yu-Qi Chen , Zong-Biao Ye , Fang-Ling Yang , Hong-Rui Tian , Tao Gao , Fu-Jun Gou\",\"doi\":\"10.1016/j.vacuum.2025.114514\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><div>This study employs density functional theory (DFT) to investigation elucidates crystallographic engineering principles governing carbon interaction dynamics across three representative ruthenium (Ru) surfaces: Ru(0001), Ru(10–10), and the stepped Ru(10–11) surfaces. Universally observed hollow-site adsorption preferences manifest site-specific hierarchy variations dictated by local coordination geometries, with covalent-metallic bonding hybridization driving substantial interfacial charge redistribution. These electronic structure variations induce crystallographic anisotropy in adsorption energetics, which fundamentally controls carbon transport mechanisms through surface-dependent kinetic regimes. Using the climbing image nudged elastic band (CI-NEB) method to analyze Ru surface crystallography provides insights into carbon dynamics: The stepped Ru(10–11) surface enables barrierless carbon penetration, but at the cost of structural vulnerability; the Ru(10–10) surface strikes a balance between cleanability and stability through selective kinetic bottlenecks; the Ru(0001) surface delays carbon penetration through cascaded barriers. This research provides an atomic-scale perspective on the challenges associated with removal of impurity carbon atoms from surfaces, offering theoretical insights for optimizing the design of ruthenium-based multilayer mirrors (MLMs) in extreme ultraviolet (EUV) applications.</div></div>\",\"PeriodicalId\":23559,\"journal\":{\"name\":\"Vacuum\",\"volume\":\"240 \",\"pages\":\"Article 114514\"},\"PeriodicalIF\":3.8000,\"publicationDate\":\"2025-06-19\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Vacuum\",\"FirstCategoryId\":\"88\",\"ListUrlMain\":\"https://www.sciencedirect.com/science/article/pii/S0042207X25005044\",\"RegionNum\":2,\"RegionCategory\":\"材料科学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q2\",\"JCRName\":\"MATERIALS SCIENCE, MULTIDISCIPLINARY\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Vacuum","FirstCategoryId":"88","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S0042207X25005044","RegionNum":2,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"MATERIALS SCIENCE, MULTIDISCIPLINARY","Score":null,"Total":0}
Atomic-scale analysis of carbon behavior on Ru(0001), Ru(10–10), and stepped Ru(10–11) surfaces using DFT: Implications for EUV multilayer mirror performance
This study employs density functional theory (DFT) to investigation elucidates crystallographic engineering principles governing carbon interaction dynamics across three representative ruthenium (Ru) surfaces: Ru(0001), Ru(10–10), and the stepped Ru(10–11) surfaces. Universally observed hollow-site adsorption preferences manifest site-specific hierarchy variations dictated by local coordination geometries, with covalent-metallic bonding hybridization driving substantial interfacial charge redistribution. These electronic structure variations induce crystallographic anisotropy in adsorption energetics, which fundamentally controls carbon transport mechanisms through surface-dependent kinetic regimes. Using the climbing image nudged elastic band (CI-NEB) method to analyze Ru surface crystallography provides insights into carbon dynamics: The stepped Ru(10–11) surface enables barrierless carbon penetration, but at the cost of structural vulnerability; the Ru(10–10) surface strikes a balance between cleanability and stability through selective kinetic bottlenecks; the Ru(0001) surface delays carbon penetration through cascaded barriers. This research provides an atomic-scale perspective on the challenges associated with removal of impurity carbon atoms from surfaces, offering theoretical insights for optimizing the design of ruthenium-based multilayer mirrors (MLMs) in extreme ultraviolet (EUV) applications.
期刊介绍:
Vacuum is an international rapid publications journal with a focus on short communication. All papers are peer-reviewed, with the review process for short communication geared towards very fast turnaround times. The journal also published full research papers, thematic issues and selected papers from leading conferences.
A report in Vacuum should represent a major advance in an area that involves a controlled environment at pressures of one atmosphere or below.
The scope of the journal includes:
1. Vacuum; original developments in vacuum pumping and instrumentation, vacuum measurement, vacuum gas dynamics, gas-surface interactions, surface treatment for UHV applications and low outgassing, vacuum melting, sintering, and vacuum metrology. Technology and solutions for large-scale facilities (e.g., particle accelerators and fusion devices). New instrumentation ( e.g., detectors and electron microscopes).
2. Plasma science; advances in PVD, CVD, plasma-assisted CVD, ion sources, deposition processes and analysis.
3. Surface science; surface engineering, surface chemistry, surface analysis, crystal growth, ion-surface interactions and etching, nanometer-scale processing, surface modification.
4. Materials science; novel functional or structural materials. Metals, ceramics, and polymers. Experiments, simulations, and modelling for understanding structure-property relationships. Thin films and coatings. Nanostructures and ion implantation.