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N,N'-乙烯双(1,1,1-三氟戊烷-2,4-二酮亚胺基)-铜(II) (Cu-TFAC) 的电子结构,来自软 X 射线光谱学和密度泛函理论计算。

Electronic structure of N,N'-ethylene-bis(1,1,1-trifluoropentane-2,4-dioneiminato)-copper(II) (Cu-TFAC), from soft X-ray spectroscopies and density functional theory calculations.

机构信息

Department of Physics, Boston University, Boston, MA 02215, USA.

出版信息

Phys Chem Chem Phys. 2010 Apr 7;12(13):3171-7. doi: 10.1039/b926277f. Epub 2010 Feb 10.

DOI:10.1039/b926277f
PMID:20237706
Abstract

The element and orbital-specific electronic structure of thin films of the organic material N,N'-ethylene-bis(1,1,1-trifluoropentane-2,4-dioneiminato)-copper(II) (designated as Cu-TFAC) has been studied using a combination of synchrotron radiation-excited resonant X-ray emission spectroscopy, X-ray photoelectron spectroscopy, X-ray absorption spectroscopy and density functional theory calculations. Furthermore, resonant X-ray emission at the carbon K-edge was used to measure the density of states for individual C sites in the molecule.

摘要

使用同步辐射激发的共振 X 射线发射光谱、X 射线光电子能谱、X 射线吸收光谱和密度泛函理论计算的组合,研究了有机材料 N,N'-乙烯基双(1,1,1-三氟戊烷-2,4-二酮亚胺)-铜(II)(指定为 Cu-TFAC)薄膜的元素和轨道特定电子结构。此外,还使用碳 K 边的共振 X 射线发射来测量分子中各个 C 位的态密度。

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