2005/07/28 by Prachi Pradhan, Pradhan, Prachi, Asok Ray +1
Materials Science · Physics and Astronomy · #Atomic and Molecular Clusters (physics.atm-clus) #Carbon Nanotubes in Composites #Chemical and Physical Properties of Materials #Computational Physics (physics.comp-ph) #FOS: Physical sciences #Graphene research and applications #physics.atm-clus #physics.comp-ph
paper · pdf · doi:10.48550/arxiv.physics/0507205
Journal of Computational and Theoretical Nanoscience, in press
arxiv created 2005/07/28 · openalex publication_date 2005/07/28 · arxiv updated 2009/12/01 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28
First principles calculations based on hybrid density functional theory have been used to study the electronic and geometric properties of armchair silicon and germanium nanotubes ranging from A (3, 3) through A (9, 9). The approach used is the finite cluster approach with hydrogen termination to simulate the effects of longer tubes. A detailed comparison of the structures and stabilities of Si and Ge nanotubes has been performed and the dependence of the HOMO- LUMO or band gaps on the tube diameters has been investigated. Silicon nanotubes appear to be less-puckered and more stable compared to germanium nanotubes. The largest silicon nanotube studied has a cohesive energy of 3.138eV/atom to be compared with the cohesive energy of 2.770eV/atom for the corresponding germanium nanotube. Contrary to some published results in the literature, silicon nanotubes do not appear to be metallic for the cases studied in the armchair configuration.