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Published on: August 22, 2017
Simulated electron energy loss spectra from a C70 crystal
R J Nicholls1, D Nguyen-Manh, D J H Cockayne
1Department of Materials, University of Oxford, Parks Road, Oxford OX1 3PH, UK. rebecca.nicholls@materials.ox.ac.uk
Simulated electron energy loss spectra for crystalline C70 closely match molecular calculations. The crystal structure has minimal impact, but equatorial atoms do not solely cause the second spectral peak.
Area of Science:
- Condensed Matter Physics
- Materials Science
- Computational Chemistry
Background:
- Electron energy loss spectroscopy (EELS) probes electronic excitations in materials.
- Understanding the electronic structure of fullerene crystals is crucial for their applications.
Purpose of the Study:
- To simulate electron energy loss spectra for a C70 crystalline structure.
- To compare the simulated spectra with the electronic states of a single C70 molecule.
- To investigate the contribution of specific atomic positions to spectral features.
Main Methods:
- Computational simulation of electron energy loss spectra.
- Analysis of unoccupied density of states in C70 crystals and molecules.
Main Results:
- Simulated EELS spectra for crystalline C70 are highly similar to those of isolated C70 molecules.
- The crystalline environment has a minor influence on the overall EELS spectrum.
- The primary contributors to the second spectral peak are not exclusively equatorial atoms.
Conclusions:
- The electronic properties probed by EELS in C70 crystals are largely preserved from the molecular state.
- Detailed analysis of spectral features requires considering contributions beyond specific atomic arrangements like equatorial atoms.
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