Electronic and elastic properties of expanded radialenes carbon nanotubes
Instituto Federal Sudeste de MG, CEP 36080-001 Juiz de Fora, MG, Brazil
2 Departamento de Física, Universidade Federal de Juiz de Fora, 36036-330, Juiz de Fora, MG, Brazil
Corresponding author: a firstname.lastname@example.org
Revised: 8 April 2011
Published online: 11 May 2011
The series of expanded radialenes of molecular formulae CHn and CHn are obtained by inserting acetylene or diacetylene groups between each pair of methylene units of radialenes CnHn. This paper reports on the new theoretical investigation of electronic and elastic properties of some carbon nanotubes based on expanded radialenes with different diameters and with the armchair and zigzag edges Using the ABINIT software package, which is based on the density functional theory (DFT), we found that all studied carbon nanotubes based on expanded radialenes possess metallic behavior. Also, the calculations show that the elastic properties of the nanotubes depend on the form of the rolling up (armchair (m,m) or zigzag (m,0)). The Young's modulus is slightly smaller for the (m,0) nanotubes and a bit larger for (m,m) nanotubes.
© EDP Sciences, Società Italiana di Fisica, Springer-Verlag, 2011