Ab initio x-ray absorption study of copper K-edge XANES spectra in Cu(II) compounds -: art. no. 134208

被引:77
作者
Chaboy, J [1 ]
Muñoz-Páez, A
Carrera, F
Merkling, P
Marcos, ES
机构
[1] Univ Zaragoza, CSIC, Inst Ciencia Mat Aragon, E-50009 Zaragoza, Spain
[2] Univ Sevilla, CSIC, ICMSE, Dept Quim Inorgan, Seville 41012, Spain
[3] Univ Pablo de Olavide, Dept Ciencias Ambientales, Seville 41013, Spain
[4] Univ Sevilla, Dept Quim Fis, E-41012 Seville, Spain
来源
PHYSICAL REVIEW B | 2005年 / 71卷 / 13期
关键词
D O I
10.1103/PhysRevB.71.134208
中图分类号
T [工业技术];
学科分类号
08 ;
摘要
This work reports a theoretical study of the x-ray absorption near-edge structure spectra at the Cu K edge in several Cu(II) complexes with N-coordinating ligands showing a square-planar arrangement around metal cation. It is shown that single-channel multiple-scattering calculations are not able to reproduce the experimental spectra. The comparison between experimental data and ab initio computations indicates the need of including the contribution of two electronic configurations (3d(9) and 3d(10)L) to account for a proper description of the final state during the photoabsorption process. The best agreement between theory and experiment is obtained by considering a relative weight of 68% and 32% for the two absorption channels 3d(10)L and 3d(9), respectively.
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页数:7
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