This paper reports how pyrite films were prepared by thermal sulfurization of magnetron sputtered iron films and characterized by X-ray absorption near edge structure spectra and X-ray photoelectron spectroscopy on a ...This paper reports how pyrite films were prepared by thermal sulfurization of magnetron sputtered iron films and characterized by X-ray absorption near edge structure spectra and X-ray photoelectron spectroscopy on a 4B9B beam line at the Beijing Synchrotron Radiation Facility. The band gap of the pyrite agrees well with the optical band gap obtained by a spectrophotometer. The octahedral symmetry of pyrite leads to the splitting of the d orbit into t2g and eg levels. The high spin and low spin states were analysed through the difference of electron exchange interaction and the orbital crystal field. Only when the crystal field splitting is higher than 1.5 eV, the two weak peaks above the white lines can appear, and this was approved by experiments in the present work.展开更多
The local configurations around metal ions in metalloproteins are of great significance for understanding their biolog- ical functions. Cu2＋/histidine （His） is a typical complex existing in many metalloproteins and...The local configurations around metal ions in metalloproteins are of great significance for understanding their biolog- ical functions. Cu2＋/histidine （His） is a typical complex existing in many metalloproteins and plays an important role in lots of physiological functions. The three-dimensional （3D） structural configurations of Cu2＋/His complexes at different pH values （2.5, 6.5, and 8.5） are quantitatively determined by x-ray absorption near-edge structure （XANES）. Generally Cu2＋/His complex keeps an octahedral configuration consisting of oxygen atoms from water molecules and oxygen or nitrogen atoms from histidine molecules coordinated around Cu2＋. It is proved in this work that the oxygen atoms from water molecules, when increasing the pH value from acid to basic value, are gradually substituted by the Ocarboxy1, Nam, and Nim from hisitidine molecules. Furthermore, the symmetries of Cu2＋/His complexes at pH 6.5 and pH 8.5 are found to be lower than at pH 2.5.展开更多
The chemisorbed structure for an aromatic molecule on a silicon surface plays an important part in promoting the development of organic semiconductor material science. The carbon K-shell x-ray photoelectron spectrosc...The chemisorbed structure for an aromatic molecule on a silicon surface plays an important part in promoting the development of organic semiconductor material science. The carbon K-shell x-ray photoelectron spectroscopy（XPS） and the x-ray absorption near-edge structure（XANES） spectra of the interfacial structure of an s-triazine molecule adsorbed on Si（100） surface have been performed by the first principles, and the landscape of the s-triazine molecule on Si（100） surface has been described in detail. Both the XPS and XANES spectra have shown their dependence on different structures for the pristine s-triazine molecule and its several possible adsorbed configurations. By comparison with the XPS spectra, the XANES spectra display the strongest structural dependency of all of the studied systems and thus could be well applied to identify the chemisorbed s-triazine derivatives. The exploration of spectral components originated from non-equivalent carbons in disparate local environments has also been implemented for both the XPS and XANES spectra of s-triazine adsorbed configurations.展开更多
The weak pre-edge features in the Mn K-edge X-ray absorption near-edge structure (XANES) spectrumof manganese monoxide (MnO) were investigated by comparing experimental data with dipolar and quadrupolarcross-section c...The weak pre-edge features in the Mn K-edge X-ray absorption near-edge structure (XANES) spectrumof manganese monoxide (MnO) were investigated by comparing experimental data with dipolar and quadrupolarcross-section calculations in the framework of multiple-scattering theory. We assign the first pre-edge feature to a di-rect quadrupolar transition from Is core state to 3d molecular orbitals of the central atom, e.g., the lowest in energy,due to the more effective attraction of the core hole. The second peak in this region arises unambiguously from thehybridization between p-orbitals of the central atom with higher-shell metal octahedral orbitals.展开更多
In this paper we present the state of the art of the theoretical background needed for analyzing X-ray absorption spectra in the whole energy range. The multiple-scattering (MS) theory is presented in detail with some...In this paper we present the state of the art of the theoretical background needed for analyzing X-ray absorption spectra in the whole energy range. The multiple-scattering (MS) theory is presented in detail with some applications on real systems. We also describe recent progress in performing geometrical fitting of the XANES (X-ray absorption near-edge structure) energy region and beyond using a full multiple-scattering approach.展开更多
As a potential application of titanium-oxide nanoparticles, it is extremely important to investigate a detailed picture of the surface and interior structural properties of nanocrystalline materials, such as rutile an...As a potential application of titanium-oxide nanoparticles, it is extremely important to investigate a detailed picture of the surface and interior structural properties of nanocrystalline materials, such as rutile and anatase with diameters 7.0 and 4.5nm, respectively. X-ray absorption spectroscopy has been used to identify the local Ti environment and related electronic structure. We combine the experimental results at the Ti edge in both bulk and nano-crystals to determine the lattice distortion in terms of differently characteristic preedge features and the variation in the multiple-scattering region of X-ray absorption near-edge structure (XANES) spectra. The relationship between the transition peaks and the surface-to volume ratio is also discussed.展开更多
基金Project supported by the National Natural Science Foundation of China (Grant No 102750770)
文摘This paper reports how pyrite films were prepared by thermal sulfurization of magnetron sputtered iron films and characterized by X-ray absorption near edge structure spectra and X-ray photoelectron spectroscopy on a 4B9B beam line at the Beijing Synchrotron Radiation Facility. The band gap of the pyrite agrees well with the optical band gap obtained by a spectrophotometer. The octahedral symmetry of pyrite leads to the splitting of the d orbit into t2g and eg levels. The high spin and low spin states were analysed through the difference of electron exchange interaction and the orbital crystal field. Only when the crystal field splitting is higher than 1.5 eV, the two weak peaks above the white lines can appear, and this was approved by experiments in the present work.
基金supported by the National Natural Science Foundation of China(Grant No.11205186)
文摘The local configurations around metal ions in metalloproteins are of great significance for understanding their biolog- ical functions. Cu2＋/histidine （His） is a typical complex existing in many metalloproteins and plays an important role in lots of physiological functions. The three-dimensional （3D） structural configurations of Cu2＋/His complexes at different pH values （2.5, 6.5, and 8.5） are quantitatively determined by x-ray absorption near-edge structure （XANES）. Generally Cu2＋/His complex keeps an octahedral configuration consisting of oxygen atoms from water molecules and oxygen or nitrogen atoms from histidine molecules coordinated around Cu2＋. It is proved in this work that the oxygen atoms from water molecules, when increasing the pH value from acid to basic value, are gradually substituted by the Ocarboxy1, Nam, and Nim from hisitidine molecules. Furthermore, the symmetries of Cu2＋/His complexes at pH 6.5 and pH 8.5 are found to be lower than at pH 2.5.
基金Project supported by the National Natural Science Foundation of China(Grant Nos.11874242,11804196,and 11804197)
文摘The chemisorbed structure for an aromatic molecule on a silicon surface plays an important part in promoting the development of organic semiconductor material science. The carbon K-shell x-ray photoelectron spectroscopy（XPS） and the x-ray absorption near-edge structure（XANES） spectra of the interfacial structure of an s-triazine molecule adsorbed on Si（100） surface have been performed by the first principles, and the landscape of the s-triazine molecule on Si（100） surface has been described in detail. Both the XPS and XANES spectra have shown their dependence on different structures for the pristine s-triazine molecule and its several possible adsorbed configurations. By comparison with the XPS spectra, the XANES spectra display the strongest structural dependency of all of the studied systems and thus could be well applied to identify the chemisorbed s-triazine derivatives. The exploration of spectral components originated from non-equivalent carbons in disparate local environments has also been implemented for both the XPS and XANES spectra of s-triazine adsorbed configurations.
基金One of the authors(WU Zi-Yu)acknowledges the financial support of the 100-Talent Research Program of the Chinese Academy of Sciences and of the Outstanding Youth Fund(10125523)the Key Important Nano-Research Project(90206032)of the National Natural Science Founda tion of China.
文摘The weak pre-edge features in the Mn K-edge X-ray absorption near-edge structure (XANES) spectrumof manganese monoxide (MnO) were investigated by comparing experimental data with dipolar and quadrupolarcross-section calculations in the framework of multiple-scattering theory. We assign the first pre-edge feature to a di-rect quadrupolar transition from Is core state to 3d molecular orbitals of the central atom, e.g., the lowest in energy,due to the more effective attraction of the core hole. The second peak in this region arises unambiguously from thehybridization between p-orbitals of the central atom with higher-shell metal octahedral orbitals.
基金We would like to thank C.R.Natoli for iluminating discussion.Zi-Yu WU acknowledges the financial support of the 100-Talent Research Program of the Chinese Academy of Sciencesof the Outstanding Youth Fund(10125523)Key Important Nano-Research Project(90206032)of the National Natural Science Foundation of China.
文摘In this paper we present the state of the art of the theoretical background needed for analyzing X-ray absorption spectra in the whole energy range. The multiple-scattering (MS) theory is presented in detail with some applications on real systems. We also describe recent progress in performing geometrical fitting of the XANES (X-ray absorption near-edge structure) energy region and beyond using a full multiple-scattering approach.
基金One of us (Z.Y. Wu) was supported by 100-Talent Research Program of The Chinese Academy of Sciences. One of the authors (K. Ibrahim) is grateful to the National Natural Science Foundation of China (NSFC) for financial support (Grant No. 10074063) The
文摘As a potential application of titanium-oxide nanoparticles, it is extremely important to investigate a detailed picture of the surface and interior structural properties of nanocrystalline materials, such as rutile and anatase with diameters 7.0 and 4.5nm, respectively. X-ray absorption spectroscopy has been used to identify the local Ti environment and related electronic structure. We combine the experimental results at the Ti edge in both bulk and nano-crystals to determine the lattice distortion in terms of differently characteristic preedge features and the variation in the multiple-scattering region of X-ray absorption near-edge structure (XANES) spectra. The relationship between the transition peaks and the surface-to volume ratio is also discussed.
