Premium
Bundle and chirality influences on properties of carbon nanotubes studied with van der Waals density functional theory
Author(s) -
Dumlich Heiko,
Gegg Michael,
Hennrich Frank,
Reich Stephanie
Publication year - 2011
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.201100212
Subject(s) - van der waals force , chirality (physics) , physics , atom (system on chip) , carbon nanotube , density functional theory , van der waals radius , van der waals strain , atomic physics , condensed matter physics , nanotechnology , materials science , quantum mechanics , molecule , chiral symmetry , computer science , embedded system , quark , nambu–jona lasinio model
We study the binding strength and intertube distance of carbon nanotube bundles in dependence of their structure (chirality) with van der Waals density functional theory. We try to understand the bundling and debundling process of nanotube bundles and test whether an influence of chirality exists. The distance between the nanotubes in the bundles vary only in a small range within 3.3 and 3.4 Å, without any chiral angle and diameter dependence. We find an increase of van der Waals energy per length with increasing diameter of the nanotubes ${\left( {E_{{\rm vdW}}^{{\rm length}} {\propto} d\,{\rm or}\,\sqrt {d} } \right)}$ for tubes with diameters between 5.6 and 27.3 Å, but no obvious correlation between the chirality of the tubes and the van der Waals energy per length. The van der Waals energy per atom is decreasing with increasing tube diameter ${\left( {E_{{\rm vdW}}^{{\rm atom}} {\propto} 1/d\,{\rm or}\,1/\sqrt {d} } \right)}$ .