Effect of Hydrogen Termination on Carbon K-Edge X-ray Absorption Spectra of Nanographene

详细信息    查看全文

• 作者：Zhufeng Hou ; Xianlong Wang ; Takashi Ikeda ; Shen-Feng Huang ; Kiyoyuki Terakura ; Mauro Boero ; Masaharu Oshima ; Masa-aki Kakimoto ; Seizo Miyata
• 刊名：Journal of Physical Chemistry C
• 出版年：2011
• 出版时间：April 7, 2011
• 年：2011
• 卷：115
• 期：13
• 页码：5392-5403
• 全文大小：1498K
• 年卷期：v.115,no.13(April 7, 2011)
• ISSN：1932-7455

文摘

Carbon K-edge X-ray absorption spectra of nanographene have been simulated by density functional theory calculations to obtain information on the edge termination by hydrogen. Such information is crucially important to understand and predict functions such as transport and catalysis. Our results show that different edge terminations significantly affect the binding energy of the 1s core-level of C atoms in the vicinity of edges because of the change in chemical bonding and the localized edge states. We find that a shoulder or a peak appears below the 蟺* peak at relatively different positions with respect to the 蟺* peak position in the theoretical spectra of zigzag graphene nanoribbons, depending on the ratio of monohydrogen- to dihydrogen-terminations. We also point out that the two additional features observed between the 蟺* and 蟽* peaks of an ideal graphene originate from the 蟽* states of C鈭扝 bonding and C鈭扝₂ bonding at the edges.