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Inorganics 2014, 2(4), 556-564; doi:10.3390/inorganics2040556

Noble-Metal Chalcogenide Nanotubes

School of Engineering and Science, Jacobs University Bremen, Campus Ring 1, 28759 Bremen, Germany
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Academic Editor: Reshef Tenne
Received: 9 May 2014 / Revised: 15 September 2014 / Accepted: 8 October 2014 / Published: 24 October 2014
(This article belongs to the Special Issue Inorganic Fullerene-like Nanoparticles and Inorganic Nanotubes)
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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. View Full-Text
Keywords: noble-metal chalcogenides; nanotubes; strain energy; DFT noble-metal chalcogenides; nanotubes; strain energy; DFT
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This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited. (CC BY 4.0).

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Zibouche, N.; Kuc, A.; Miró, P.; Heine, T. Noble-Metal Chalcogenide Nanotubes. Inorganics 2014, 2, 556-564.

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