期刊
JOURNAL OF CHEMICAL PHYSICS
卷 119, 期 14, 页码 7139-7144出版社
AMER INST PHYSICS
DOI: 10.1063/1.1605935
关键词
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Two recently proposed low-energy azafullerene C48N12 isomers have been theoretically characterized using x-ray spectroscopies. The x-ray photoelectron spectroscopy, the near-edge absorption fine structure, the x-ray emission spectroscopy, and the ultraviolet photoelectron spectroscopy for both isomers have been predicted at the gradient-corrected density functional theory level. These spectroscopies together give a comprehensive insight of the electronic structure on the core, valence, and unoccupied orbitals. They have also provided a convincing way for identifying the isomer structures. (C) 2003 American Institute of Physics.
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