Interpreting core-level spectra of oxidizing phosphorene: Theory and experiment

来源 :1st International Conference on Computational Design and Sim | 被引量 : 0次 | 上传用户:zhangxyz
下载到本地 , 更方便阅读
声明 : 本文档内容版权归属内容提供方 , 如果您对本文有版权争议 , 可与客服联系进行内容授权或下架
论文部分内容阅读
  We combine ab initio density functional theory calculations with the equivalent cores approximation1 to determine core-level binding energy shifts at phosphorus sites caused by oxidation of phosphorene2,3.We find that presence of oxygen increases the core-level binding energies of P atoms and expect binding-energy shifts of up to 6 eV in highly defective geometries.We have identified likely binding geometries of oxygen that help to interpret the observed core-level photoemission spectra in samples at different stages of oxidation and allow us to determine the fractions of specific local geometries.
其他文献
Is really diamond the hardest possible material? Who can say this by certainty while most of the compounds havent even been studied?Every improvement and progress in industry, technology, medicine and
Special quasi-random structure (SQS) and coherent potential approximation (CPA) are techniques widely employed in the first-principles calculations of random alloys.Here we scrutinize these approaches
会议
By using an integrated approach of experiment, CALPHAD (CALculation of PHAse Diagrams) and first principles calculations, new thermodynamic and thermophysical databases including diffusivity, volume,
Semiconducting single crystals have long been used as detectors of ionizing radiation in medical diagnostics instruments, customs inspection systems, dosimetric and spectrometric devices.However, the
In this work, the annihilation process of subgrain boundary (SGB) and splitting of low-angle symmetric till grain boundaries(GBs) during plastic deformation in the representatively system of these mat
Coupled temperature-displacement analyses were conducted to simulate heat transfer, microstructure evolution and residual stress development in the multi-pass welds of a procedure qualification test f
Gamma-prime rafting is one of the main reasons that lead to degradation of the properties of nickel-based single crystal superalloys.The gamma-prime-precipitate kinetics and gamma-prime rafting are in
Lateral deformation in hot processing of industrial alloys determines not only the amount of reduction for the following pass, but also the filling of calibers.
With the aim to optimize alkaline treatment of zeolites to obtain hierarchical mesoporous zeolites, dissolution and absorption mechanisms relevant to mesopore formation were investigated at an atomist
Dzyaloshinskii-Moriya (DM) interaction is one of the most intriguing manifestations of relativistic effects in magnetic solids.It plays a crucial role to stabilize a variety of non-trivial spin struct