Chinese Acad Sci, Inst High Energy Phys, Beijing Synchrotron Radiat Facil, Beijing 100039, Peoples R China
; Ist Nazl Fis Nucl, Lab Nazl Frascati, I-00044 Frascati, Italy
; Univ Camerino, Dipartimento Sci Terra, I-62032 Camerino, Italy
; Univ Camerino, INFM, I-62032 Camerino, Italy
; Univ Bayreuth, Bayer Geoinst, D-95440 Bayreuth, Germany
Article; Proceedings Paper
The O K-edge spectra of a series of Ti-bearing compounds with Ti in different structural and chemical environments have been measured using electron energy-loss spectroscopy and analyzed using ab initio full multiple-scattering (MS) calculations. The near-edge structures arise mainly from covalency by direct and/or indirect interaction between O and metal atoms and between O and Si atoms. The coordination number of the cation and the site symmetry also influence the spectral shape and structures. Using different size clusters around the excited atom in the full MS simulation, it is possible to interpret and assign the features present in the spectra of each compound to its specific atomic arrangement and electronic structure.
Wu ZY,Wu, ZY,Paris, E,et al. Oxygen-metal bonding in Ti-bearing compounds from O 1 s spectra and ab initio full multiple-scattering calculations[J]. JOURNAL OF SYNCHROTRON RADIATION,2002,9(6):394-400.
吴自玉,Wu, ZY,Paris, E,Langenhorst, F,&Seifert, F.(2002).Oxygen-metal bonding in Ti-bearing compounds from O 1 s spectra and ab initio full multiple-scattering calculations.JOURNAL OF SYNCHROTRON RADIATION,9(6),394-400.
吴自玉,et al."Oxygen-metal bonding in Ti-bearing compounds from O 1 s spectra and ab initio full multiple-scattering calculations".JOURNAL OF SYNCHROTRON RADIATION 9.6(2002):394-400.