Showing papers by "Sven Stafström published in 2005"
TL;DR: In this article, the formation mechanisms of the fullerene-like structure in carbon nitride compounds in the context of aligned incorporation of CN precursors along edges of evolving sheets during vapor phase synthesis were investigated.
70 citations
TL;DR: In this article, the formation mechanisms and structural features of fullerene-like carbon nitride (FL CNx) were studied and the energy cost for different defects arising from substitution of C for N as a function of the nitrogen concentration.
59 citations
TL;DR: In this article, the geometrical and electronic properties of the (4,4) armchair and (7,0) zigzag single-walled carbon nanotubes were investigated.
Abstract: We present results from density-functional theory calculations on the geometrical and electronic structure of potassium-intercalated (4,4) armchair and (7,0) zigzag single-walled carbon nanotubes. Intercalation of potassium results in notable changes in the geometrical structure, in particular in the zigzag system in which the carbon--carbon bond lengths in the unit cell vary between 1.40 \AA{} and 1.45 \AA{}. The most prominent effect of K intercalation on the electronic band structure is a shift of the Fermi energy which occurs as a result of charge transfer from potassium to the carbon nanotube. In the case of the potassium-intercalated (7,0) nanotube the band structure and the position of the Fermi energy indicate a very good metallic conductor. The (4,4) nanotube has the potential to become superconducting due to the very high density of states at the Fermi energy which is obtained at high intercalation densities.
13 citations
TL;DR: In this article, the authors reported results from simulations of field-induced exciton dissociation in poly(para-phenylenevinylene) (PPV) by solving the time-dependent Schrodinger equation and the lattice equation of motion simultaneously and non-adiabatically.
5 citations