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research article

The interplay between structure and orbitals in the chemical bonding of graphite

Carbone, Fabrizio  
2010
Chemical Physics Letters

Recently, the dynamics of atomic distances and orbital charge in graphite has been investigated by ultra-fast electron diffraction, electron energy loss spectroscopy and transient optical absorption. A subtle interplay between structural motions and electronic degrees of freedom was found responsible for several peculiar behaviors like coherent phonon emission, photoinduced diamond formation, and graphene ablation. Here, we calculate ab initio the charge density of graphite, and observe its evolution during the above-mentioned structural distortions. The modifications of the electron energy loss and the optical spectra during c-axis compression and expansion are calculated and found in agreement with recent experiments. (C) 2010 Elsevier B.V. All rights reserved.

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Type
research article
DOI
10.1016/j.cplett.2010.07.074
Web of Science ID

WOS:000281525800012

Author(s)
Carbone, Fabrizio  
Date Issued

2010

Publisher

Elsevier

Published in
Chemical Physics Letters
Volume

496

Start page

291

End page

295

Subjects

4D Electron-Microscopy

•

Dynamics

•

Density

Editorial or Peer reviewed

NON-REVIEWED

Written at

EPFL

EPFL units
LSU  
Available on Infoscience
November 19, 2010
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/57962
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