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Van der Waals Interactions of Parallel and Concentric Nanotubes

Elsebeth Schröder (Institutionen för teknisk fysik, Material- och ytteori) ; Per Hyldgaard (Institutionen för teknisk fysik)
Materials Science and Engineering C Vol. 23 (2003), p. 721.
[Artikel, refereegranskad vetenskaplig]

For sparse materials like graphitic systems and carbon nanotubes the standard density functional theory (DFT) faces significant problems because it cannot accurately describe the van der Waals interactions that are essential to the carbon-nanostructure materials behavior. While standard implementations of DFT can describe the strong chemical binding within an isolated, single-walled carbon nanotube, a new and extended DFT implementation is needed to describe the binding between nanotubes. We here provide the first steps to such an extension for parallel and concentric nanotubes through an electron-density based description of the materials coupling to the electrodynamical field. We thus find a consistent description of the (fully screened) van der Waals interactions that bind the nanotubes across the low-electron-density voids between the nanotubes, in bundles and as multiwalled tubes.

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Denna post skapades 2010-01-18. Senast ändrad 2015-12-17.
CPL Pubid: 108531


Institutioner (Chalmers)

Institutionen för teknisk fysik, Material- och ytteori (1900-2015)
Institutionen för teknisk fysik (1900-2015)


Nanovetenskap och nanoteknik
Den kondenserade materiens fysik
Struktur- och vibrationsfysik

Chalmers infrastruktur