Soft X-Ray Spectroscopy Study of the Element and Orbital Contributions to the Electronic Structure of Copper Hexadecafluoro-Phthalocyanine

The electronic structure of copper hexadecafluorophthalocyanine (F16CuPc) has been measured using soft x-ray emission spectroscopy and x-ray absorption spectroscopy at the C, N, and F K edges. Our element- and orbital-specific measurements confirm that substitution of hydrogen for fluorine leads to profound changes in the electronic environment of the carbon atoms in contrast to that of the nitrogen atoms. These findings are supported by simulated x-ray absorption and emission spectra of F16CuPc calculated by density-functional theory methods. The experimental results are directly compared with those of CuPc. Additional information regarding specific carbon sites is obtained from the evolution of the C K-edge resonant x-ray emission spectra of F16CuPc.