• 文献检索
  • 文档翻译
  • 深度研究
  • 学术资讯
  • Suppr Zotero 插件Zotero 插件
  • 邀请有礼
  • 套餐&价格
  • 历史记录
应用&插件
Suppr Zotero 插件Zotero 插件浏览器插件Mac 客户端Windows 客户端微信小程序
定价
高级版会员购买积分包购买API积分包
服务
文献检索文档翻译深度研究API 文档MCP 服务
关于我们
关于 Suppr公司介绍联系我们用户协议隐私条款
关注我们

Suppr 超能文献

核心技术专利：CN118964589B侵权必究
粤ICP备2023148730 号-1Suppr @ 2026

文献检索

告别复杂PubMed语法，用中文像聊天一样搜索，搜遍4000万医学文献。AI智能推荐，让科研检索更轻松。

立即免费搜索

文件翻译

保留排版，准确专业，支持PDF/Word/PPT等文件格式，支持 12+语言互译。

免费翻译文档

深度研究

AI帮你快速写综述，25分钟生成高质量综述，智能提取关键信息，辅助科研写作。

立即免费体验

First-Principles Estimation of Core Level Shifts for Hf, Ta, W, and Re.

作者信息

Wolverson Daniel, Smith Benjamin, Da Como Enrico, Sayers Charles, Wan Gary, Pasquali Luca, Cattelan Mattia

机构信息

Centre for Nanoscience and Nanotechnology and Department of Physics, University of Bath, Bath BA2 7AY, United Kingdom.

Centre for Nano Science and Quantum Information, University of Bristol, Tyndall Avenue, Bristol BS8 1FD, United Kingdom.

出版信息

J Phys Chem C Nanomater Interfaces. 2022 Jun 2;126(21):9135-9142. doi: 10.1021/acs.jpcc.2c00981. Epub 2022 May 24.

DOI:10.1021/acs.jpcc.2c00981
PMID:35686223
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC9169058/
Abstract

A simple first-principles approach is used to estimate the core level shifts observed in X-ray photoelectron spectroscopy for the 4f electrons of Hf, Ta, W, and Re; these elements were selected because their 4f levels are relatively close to the Fermi energy. The approach is first tested by modeling the surface core level shifts of low-index surfaces of the four elemental metals, followed by its application to the well-studied material TaSe in the commensurate charge density wave (CDW) phase, where agreement with experimental data is found to be good, showing that this approach can yield insights into modifications of the CDW. Finally, unterminated surface core level shifts in the hypothetical MXene TaC are modeled, and the potential of XPS for the investigation of the surface termination of MXenes is demonstrated.

摘要
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/f3b5/9169058/63db94d5340e/jp2c00981_0004.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/f3b5/9169058/7672b863f9aa/jp2c00981_0001.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/f3b5/9169058/1887622aab83/jp2c00981_0002.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/f3b5/9169058/7a9748b6a039/jp2c00981_0003.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/f3b5/9169058/63db94d5340e/jp2c00981_0004.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/f3b5/9169058/7672b863f9aa/jp2c00981_0001.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/f3b5/9169058/1887622aab83/jp2c00981_0002.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/f3b5/9169058/7a9748b6a039/jp2c00981_0003.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/f3b5/9169058/63db94d5340e/jp2c00981_0004.jpg

相似文献

1
First-Principles Estimation of Core Level Shifts for Hf, Ta, W, and Re.
J Phys Chem C Nanomater Interfaces. 2022 Jun 2;126(21):9135-9142. doi: 10.1021/acs.jpcc.2c00981. Epub 2022 May 24.
2
Relating X-ray photoelectron spectroscopy data to chemical bonding in MXenes.将X射线光电子能谱数据与MXenes中的化学键相关联。
Nanoscale Adv. 2021 Mar 1;3(10):2793-2801. doi: 10.1039/d0na01033b. eCollection 2021 May 18.
3
Coexistence of Superconductivity with Enhanced Charge Density Wave Order in the Two-Dimensional Limit of TaSe.在TaSe的二维极限中，超导性与增强的电荷密度波序共存。
J Phys Chem Lett. 2019 Jul 18;10(14):4076-4081. doi: 10.1021/acs.jpclett.9b01480. Epub 2019 Jul 9.
4
Coexistence of gapless excitations and commensurate charge-density wave in the 2H transition metal dichalcogenides.2H 型过渡金属二硫属化物中无隙激发与相称电荷密度波的共存
Phys Rev Lett. 2006 Jan 20;96(2):026406. doi: 10.1103/PhysRevLett.96.026406.
5
A theoretical investigation of quantum spin Hall state in ordered M'M″CMXenes (M'V, Nb, Ta and M″Ti, Zr, Hf).有序M'M″CMXenes（M' = V、Nb、Ta，M″ = Ti、Zr、Hf）中量子自旋霍尔态的理论研究
J Phys Condens Matter. 2021 Jun 17;33(31). doi: 10.1088/1361-648X/ac0570.
6
Zone-Folded Phonons and the Commensurate-Incommensurate Charge-Density-Wave Transition in 1T-TaSe2 Thin Films.1T-TaSe2 薄膜中的带状声子和准-失谐电荷密度波转变。
Nano Lett. 2015 May 13;15(5):2965-73. doi: 10.1021/nl504811s. Epub 2015 May 4.
7
Precursor region with full phonon softening above the charge-density-wave phase transition in 2H-TaSe.在2H-TaSe中电荷密度波相变之上具有完全声子软化的前驱区。
Nat Commun. 2023 Nov 10;14(1):7282. doi: 10.1038/s41467-023-43094-5.
8
A Chemical View on X-ray Photoelectron Spectroscopy: the ESCA Molecule and Surface-to-Bulk XPS Shifts.X射线光电子能谱的化学视角：ESCA分子与表面到体相的XPS位移
Chemphyschem. 2018 Jan 19;19(2):169-174. doi: 10.1002/cphc.201701135. Epub 2017 Dec 21.
9
Elemental Core Level Shift in High Entropy Alloy Nanoparticles X-ray Photoelectron Spectroscopy Analysis and First-Principles Calculation.高熵合金纳米颗粒中的元素核能级跃迁：X射线光电子能谱分析与第一性原理计算
ACS Nano. 2020 Dec 22;14(12):17704-17712. doi: 10.1021/acsnano.0c09470. Epub 2020 Dec 7.
10
Predicting core level binding energies shifts: Suitability of the projector augmented wave approach as implemented in VASP.预测芯能级结合能位移：VASP 中实现的投影缀加波方法的适用性。
J Comput Chem. 2017 Mar 30;38(8):518-522. doi: 10.1002/jcc.24704. Epub 2017 Jan 4.

本文引用的文献

1
Real-time interfacial electron dynamics revealed through temporal correlations in x-ray photoelectron spectroscopy.通过X射线光电子能谱中的时间相关性揭示实时界面电子动力学。
Struct Dyn. 2021 Jul 8;8(4):044301. doi: 10.1063/4.0000099. eCollection 2021 Jul.
2
Practical Guides for X-Ray Photoelectron Spectroscopy (XPS): First Steps in planning, conducting and reporting XPS measurements.X射线光电子能谱（XPS）实用指南：XPS测量规划、实施及报告的初步步骤
J Vac Sci Technol A. 2019;37. doi: 10.1116/1.5065501.
3
Systematic investigations of the electron, phonon and elastic properties of monolayer MC (M  =  V, Nb, Ta) by first-principles calculations.
通过第一性原理计算对单层MC（M = V、Nb、Ta）的电子、声子和弹性性质进行系统研究。
J Phys Condens Matter. 2019 Oct 9;31(40):405703. doi: 10.1088/1361-648X/ab2847. Epub 2019 Jun 10.
4
Control of MXenes' electronic properties through termination and intercalation.通过终止和插层来控制 MXenes 的电子性质。
Nat Commun. 2019 Jan 31;10(1):522. doi: 10.1038/s41467-018-08169-8.
5
On the prediction of core level binding energies in molecules, surfaces and solids.关于分子、表面和固体中芯能级结合能的预测。
Phys Chem Chem Phys. 2018 Mar 28;20(13):8403-8410. doi: 10.1039/c7cp08503f.
6
Advanced capabilities for materials modelling with Quantum ESPRESSO.使用Quantum ESPRESSO进行材料建模的高级功能。
J Phys Condens Matter. 2017 Nov 22;29(46):465901. doi: 10.1088/1361-648X/aa8f79. Epub 2017 Oct 24.
7
Epitaxial 2D MoSe2 (HfSe2) Semiconductor/2D TaSe2 Metal van der Waals Heterostructures.外延 2D MoSe2（HfSe2）半导体/2D TaSe2 金属范德瓦尔斯异质结。
ACS Appl Mater Interfaces. 2016 Jan 27;8(3):1836-41. doi: 10.1021/acsami.5b09743. Epub 2016 Jan 15.
8
Structural, electronic and vibrational properties of few-layer 2H- and 1T-TaSe2.少层2H-和1T-TaSe₂的结构、电子和振动性质
Sci Rep. 2015 Nov 16;5:16646. doi: 10.1038/srep16646.
9
On sulfur core level binding energies in thiol self-assembly and alternative adsorption sites: An experimental and theoretical study.关于硫醇自组装中硫核能级结合能及替代吸附位点的实验与理论研究
J Chem Phys. 2015 Sep 14;143(10):104702. doi: 10.1063/1.4929350.
10
Prediction of core level binding energies in density functional theory: Rigorous definition of initial and final state contributions and implications on the physical meaning of Kohn-Sham energies.密度泛函理论中芯能级结合能的预测：初态和终态贡献的严格定义及其对Kohn-Sham能量物理意义的影响
J Chem Phys. 2015 Jun 7;142(21):214102. doi: 10.1063/1.4921823.