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The following article is Open access

How the bond length can affect C70 DOS and EEL spectra

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Published under licence by IOP Publishing Ltd
, , Citation R J Nicholls et al 2008 J. Phys.: Conf. Ser. 126 012061 DOI 10.1088/1742-6596/126/1/012061

1742-6596/126/1/012061

Abstract

The combination of electron energy loss (EEL) spectroscopy and density functional theory can lead to an understanding of how changes within a material lead to changes in electronic structure. In the past, C70 EEL spectra have been interpreted using molecular and crystalline calculations. Although the shape of EEL spectra was explained well in both cases, the molecular calculation attributed the second peak in the spectrum to the ten equatorial atoms, which was not found to be the case in the crystalline calculations. In this paper we have studied the effect of variations in bond length on the density of states, and use this to explain the differences between the two previous calculations.

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