Éditeur(s) : HAL CCSD Elsevier
ISSN: 0022-2860

hal-00103516
https://hal.archives-ouvertes.fr/hal-00103516
DOI : 10.1016/j.molstruc.2006.01.030

Éditeur(s) : HAL CCSD
Résumé : International audience
The solution of the Poisson equation is an essential stage in the calculation of quantum properties of materials as it appears both in the electrostatic Hartree term and in the Fock exchange operator. We discuss here an integral method for the calculation of Poisson potential and demonstrate its integration with a Density Functional Theory (DFT) code. We show some results on elongated carbon chains.
2015 International Conference on Electromagnetics in Advanced Applications, ICEAA 2015
Torino, Italy

hal-01398278
https://hal.archives-ouvertes.fr/hal-01398278

Éditeur(s) : HAL CCSD
Résumé : International audience
It is classically admitted that the goodfriction properties of lamellar compounds are strongly related to their anisotropic structure and especially to the existence of weak interlayer interactions through the van der Waals gap separating the basal layers. As it is also known, the presence of the van der Waals gap in the structure of lamellar compounds will allow lot of chemical species to be intercalated in the structure leading both to the expansion of structure parameters and inter layer interactions modifications. The present work is concerned with the experimental and theoretical study of friction propertiesof Graphite Intercalated Compounds (GICs) in order to better understand thetribologiclamellar compounds. In order to modulate the interlayer interactions, two types of intercalated species were used, electrophylic species (AlCl3, FeCl3, SbCl5) and nucleophilic species (Li, K, Rb).
40th Leeds-Lyon Symposium on Tribology & Tribochemistry Forum 2013
Lyon, France

Droits : info:eu-repo/semantics/OpenAccess
hal-00926509
https://hal.archives-ouvertes.fr/hal-00926509
https://hal.archives-ouvertes.fr/hal-00926509/document
https://hal.archives-ouvertes.fr/hal-00926509/file/Delbe_9781.pdf
OATAO : 9781