Photoelectron Spectroscopy of Sc3N@C78

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• 作者：Shojun Hino ; Masashi Zenki ; Takeyuki Zaima ; Yusuke Aoki ; Sosuke Okita ; Tomona Ohta ; Hajime Yagi ; Takafumi Miyazaki ; Ryohei Sumii ; Haruya Okimoto ; Yasuhiro Ito ; Hisanori Shinohara
• 刊名：The Journal of Physical Chemistry C
• 出版年：2012
• 出版时间：January 12, 2012
• 年：2012
• 卷：116
• 期：1
• 页码：165-170
• 全文大小：891K
• 年卷期：v.116,no.1(January 12, 2012)
• ISSN：1932-7455

文摘

Ultraviolet photoelectron spectra (UPS) and X-ray photoelectron spectra (XPS) of Sc₃N@C₇₈ are measured. The upper valence band UPS differ significantly from those of Ti₂C₂@C₇₈ or La₂@C₇₈, although their cage symmetry is the same D_3h. Chemical shift of the XPS of Sc 2p supports a much less oxidation state than +3, possibly +1 state, and that of N 1s suggests excess electrons on the N atom, presumably N^{1鈥?/sup> oxidation state. Simulation spectra calculated by density functional theory on an optimized structure starting from D_3h geometry reproduces the UPS very well, which supports the theoretically proposed structure of Sc₃N@C₇₈.}