dorsal/arxiv
View SchemaA Hybrid Density Functional Study of Armchair Si and Ge Nanotubes
| Authors | Prachi Pradhan, Asok Ray |
|---|---|
| Categories | |
| ArXiv ID | physics/0507205 |
| URL | https://arxiv.org/abs/physics/0507205 |
Abstract
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.
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"abstract": "First principles calculations based on hybrid density functional theory have\nbeen used to study the electronic and geometric properties of armchair silicon\nand germanium nanotubes ranging from A (3, 3) through A (9, 9). The approach\nused is the finite cluster approach with hydrogen termination to simulate the\neffects of longer tubes. A detailed comparison of the structures and\nstabilities of Si and Ge nanotubes has been performed and the dependence of the\nHOMO- LUMO or band gaps on the tube diameters has been investigated. Silicon\nnanotubes appear to be less-puckered and more stable compared to germanium\nnanotubes. The largest silicon nanotube studied has a cohesive energy of\n3.138eV/atom to be compared with the cohesive energy of 2.770eV/atom for the\ncorresponding germanium nanotube. Contrary to some published results in the\nliterature, silicon nanotubes do not appear to be metallic for the cases\nstudied in the armchair configuration.",
"arxiv_id": "physics/0507205",
"authors": [
"Prachi Pradhan",
"Asok Ray"
],
"categories": [
"physics.atm-clus",
"physics.comp-ph"
],
"title": "A Hybrid Density Functional Study of Armchair Si and Ge Nanotubes",
"url": "https://arxiv.org/abs/physics/0507205"
},
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