title: Theoretical characterization of X-ray absorption, emission, and photoelectron spectra of nitrogen doped along graphene edges.
abstract: K-edge X-ray absorption (XAS), emission (XES), and photoelectron (XPS) spectra of nitrogen doped along graphene edges are systematically investigated by using first-principles methods. In this study we considered pyridinium-like, pyridine-like, cyanide-like, and amine-like nitrogens at armchair and zigzag edges and pyrrole-like nitrogen at armchair edge as well as graphite-like nitrogen at graphene interior site. Our results indicate that nitrogen configuration and its location (armchair or zigzag edge) in nitrogen-doped graphene can be identified via the spectral analysis. Furthermore, some controversial spectral features observed in experiment for N-doped graphene-like materials are unambiguously assigned. The present analysis gives an explanation to the reason why the peak assignment is usually made differently between XPS and XAS.
authors.affiliation: Department of Organic and Polymeric Materials, Graduate School of Science and Engineering, Tokyo Institute of Technology, 2-12-1 S5-20 Ookayama, Tokyo 152-8552, Japan. xianlongwang3@gmail.com
authors.forename: Xianlong
authors.initials: X
authors.lastname: Wang
authors.forename: Zhufeng
authors.initials: Z
authors.lastname: Hou
authors.forename: Takashi
authors.initials: T
authors.lastname: Ikeda
authors.forename: Masaharu
authors.initials: M
authors.lastname: Oshima
authors.forename: Masa-aki
authors.initials: MA
authors.lastname: Kakimoto
authors.forename: Kiyoyuki
authors.initials: K
authors.lastname: Terakura