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Adamantane-Derived Carbon Nanothreads: High Structural Stability and Mechanical Strength

Marutheeswaran, S and Jemmis, Eluvathingal D (2018) Adamantane-Derived Carbon Nanothreads: High Structural Stability and Mechanical Strength. In: JOURNAL OF PHYSICAL CHEMISTRY C, 122 (14). pp. 7945-7950.

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Official URL: http://dx.doi.org/10.1021/acs.jpcc.7b12603

Abstract

We study the stability and mechanical properties of adamantane-derived nanothreads (ANTs) and compare them with benzene-derived nanothreads (BNTs) using the density functional theory. The zigzag-catafused ANT has better thermodynamic stability, failure strain, and mechanical strength than BNTs. The presence of a six-member ring with chair conformation and the absence of nonbonded hydrogen interactions enhance the stability of zigzag-catafused ANT with desirable mechanical properties. The structural deformation of nanothreads under tensile strain is also studied to understand their stiffness and stability.

Item Type: Journal Article
Additional Information: Copy right for this article belong to AMER CHEMICAL SOC, 1155 16TH ST, NW, WASHINGTON, DC 20036 USA
Department/Centre: Division of Chemical Sciences > Inorganic & Physical Chemistry
Depositing User: Id for Latest eprints
Date Deposited: 04 May 2018 18:48
Last Modified: 04 May 2018 18:48
URI: http://eprints.iisc.ac.in/id/eprint/59717

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