Journal article
Noble-Metal Chalcogenide Nanotubes
Inorganics, Vol.2(4), pp.556-564
12/01/2014
DOI: 10.3390/inorganics2040556
Abstract
We explore the stability and the electronic properties of hypothetical noble-metal chalcogenide nanotubes PtS2, PtSe2, PdS2 and PdSe2 by means of density functional theory calculations. Our findings show that the strain energy decreases inverse quadratically with the tube diameter, as is typical for other nanotubes. Moreover, the strain energy is independent of the tube chirality and converges towards the same value for large diameters. The band-structure calculations show that all noble-metal chalcogenide nanotubes are indirect band gap semiconductors. The corresponding band gaps increase with the nanotube diameter rapidly approaching the respective pristine 2D monolayer limit.
Details
- Title: Subtitle
- Noble-Metal Chalcogenide Nanotubes
- Creators
- Nourdine Zibouche - Constructor UniversityAgnieszka Kuc - Constructor UniversityPere Miro - Constructor UniversityThomas Heine - Constructor University
- Resource Type
- Journal article
- Publication Details
- Inorganics, Vol.2(4), pp.556-564
- Publisher
- MDPI AG
- DOI
- 10.3390/inorganics2040556
- ISSN
- 2304-6740
- eISSN
- 2304-6740
- Number of pages
- 9
- Grant note
- HE 3543/18-1 / German Research Council (Deutsche Forschungsgemeinschaft; German Research Foundation (DFG) GA 251149; GA 317451 / European Commission; European Union (EU); European Commission Joint Research Centre
- Language
- English
- Date published
- 12/01/2014
- Academic Unit
- Chemistry
- Record Identifier
- 9984618637902771
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