Abstract
The non-resonant X-ray emission spectroscopy of fullerenes and carbon nanotubes is studied with density functional theory in conjunction with short-range corrected functionals. For C60 and C70 the X-ray emission spectra are insensitive to modest structural changes, and absorption onto the fullerene cage has the greatest effect with a broader less structured band observed with the high energy π band reduced in intensity. For carbon nanotubes the X-ray emission spectra are shown to be weakly dependent on the length and chirality of the nanotube. However, some variation with the diameter of the tube is observed in both resonant and non-resonant spectra.
Highlights
IntroductionX-ray emission spectra can be determined directly from a Kohn-Sham density functional theory (DFT) calculation
Accurate core-excitation energies can be obtained from time-dependent density functional theory (TDDFT) calculations with the use of short-range corrected (SRC) functionals [10] and it 20 has been shown how these calculations can be applied to study large systems [11]
X-ray emission spectra were computed according to equations 1 and 2 from a Kohn-Sham density functional theory (DFT) calculation using the short-range corrected SRC1r1 exchange-correlation functional [10]
Summary
X-ray emission spectra can be determined directly from a Kohn-Sham DFT calculation In this approach the transition energy is evaluated from the orbital energies of the valence orbital (✏ ) and core orbital (✏ ). It has been shown that this approach can provide c accurate X-ray emission spectra when the DFT calculation is performed with 35 a SRC exchange-correlation functional [16]. The importance of including vibrations via molecular dynamics sampling has been observed 45 in earlier work [17] The advantage of these approaches is that determining the XES spectra adds no significant computation cost relative to the cost of the Kohn-Sham DFT calculation, allowing large systems to be studied. The extension of the calculations to study the RIXS spectra of these materials is explored
Sign-in/Register to view highlights & summary Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
