我想用ORCA或者Gaussian计算XPS和其相关的core-levelbindingenergy shift。对于实验上的XPS能谱可以看到峰的...
Chai, S.J. Wang, Origin of XPS binding energy shifts in Ni clusters and atoms on rutile TiO2 surfaces, Surface Science 602 (2008) 2769-2773.Tao, J.G., J.S. Pan, C.H.A. Huan, Z. Zhang, J.W. Chai, and S.J. Wang, Origin of XPS binding energy shifts in Ni clusters and ...
2.The relation between interfacial elementsbonding energyvariations and ageing failure was discussed.运用XPS分析手段表征了NEPE推进剂/衬层粘接界面的化学组成和老化历程,通过研究界面区的化学组成及分布,得出了界面区各位置及老化前后主要组分的变化;探讨了界面老化过程中元素结合能变化与老化失效的关系,认为界面区域中...
Throughout the evolution of XPS, the ability to compensate for surface charging and accurately calibrate the binding energy scale, particularly with electrically inhomogeneous samples, has remained one of the most intractable problems. The last decade, however, has seen some quite significant advances ...
Density functional theory calculations of XPS binding energy shift for nitrogen-containing graphene-like structures 来自 万方 喜欢 0 阅读量: 175 作者:K Artyushkova,B Kiefer,B Halevi,A Knop-Gericke,R Schlogl,P Atanassov 摘要: Our results validate the use of independent DFT predicted BE shifts ...
The relation between interfacial elements bonding energy variations and ageing failure was discussed. 运用XPS分析手段表征了NEPE推进剂/衬层粘接界面的化学组成和老化历程,通过研究界面区的化学组成及分布,得出了界面区各位置及老化前后主要组分的变化;探讨了界面老化过程中元素结合能变化与老化失效的关系,认为界面区...
Combined with third generation synchrotron radiation light sources, X-ray photoelectron spectroscopy (XPS) with higher energy resolution, brilliance, enhanced surface sensitivity and photoemission cross section in real time found extensive applications in solid-gas interface chemistry. This paper reports the...
SURFACEANDINTERFACEANALYSISSurf.InterfaceAnal.26,617È641(1998)XPS:BindingEnergyCalibrationofElectronSpectrometers4ÈAssessmentofE†ectsforDi†erentX-raySources,AnalyserResolutions,AnglesofEmissionandOverallUncertaintiesM.P.Seah,*I.S.GilmoreandS.J.SpencerCentreforMaterialsMeasurementandTechnology,NationalPhysica...
theory) calculations on many molecular configurations that might possibly be involved in the reaction at the surface. From these calculations, they determined the fractional charge that resides on the Si atom in each case. It is this variable charge that leads to a shift in the XPS spectrum...
The mechanisms responsible for the core-level binding-energy (BE) shifts due to alkali-metal and halogen adsorption on metal surfaces are identified and characterized through theoretical analyses of the surface electronic structure. By means of cluster model calculations of the adsorption of K and F...