EELS modelling of graphitisation

Electron Microscopy and Analysis Group Conference 2013

Seabourne, C.R.^1 ; Brydson, R.^1 ; Brown, A.P.^1 ; Latham, C.D.^2 ; Heggie, M.I.^2 ; Scott, A.J.^1

Institute for Materials Research, SPEME, University of Leeds, LS2 9JT Leeds, United Kingdom^1

Department of Chemistry, Faculty of Engineering and Physical Sciences, University of Surrey, GU2 7XH Guildford, United Kingdom^2

关键词: Carbon K-edge;    Energy separations;    Lattice dimensions;    Lattice directions;    Model system;    Spectral peak;   

Others  :  https://iopscience.iop.org/article/10.1088/1742-6596/522/1/012014/pdf
DOI  :  10.1088/1742-6596/522/1/012014

来源: IOP

【 摘 要 】

The impact of graphitisation-type processes on the carbon K-edge ELNES is explored for model systems using the CASTEP density functional theory code. For c lattice direction expansion, contraction of spectral peaks occurs between 20 and 27 eV above the edge onset, for a/b lattice dimension expansion spectral peaks are heavily compressed in terms of energy separation and are shifted towards the edge-onset, consistent with a 1/a2relationship. For a nanotube model system, it is shown that for higher curvature, an additional feature was observed in the spectrum ∼5 eV, arguably consistent with 'fullerene'-type character.