Density functional theory calculations of the non-resonant and resonant X-ray emission spectroscopy of carbon fullerenes and nanotubes
作者： Magnus W.D. Hanson-Heine , Michael W. George , Nicholas A. Besley
DOI: 10.1016/J.CPLETT.2018.02.028
关键词:
摘要: The non-resonant X-ray emission spectroscopy of fullerenes and carbon nanotubes is studied with density functional theory in conjunction short-range corrected functionals. For C60 C70 the spectra are insensitive to modest structural changes, absorption onto fullerene cage has greatest effect a broader less structured band observed high energy ⇡ reduced intensity. shown be weakly dependent on length chirality nanotube. However, some variation diameter tube both resonant spectra.
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