C20 Based Polymers: Electronic and Elastic Properties and Stability Studies

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Abstract:

In this paper we propose several new C20 polymer structures, whose properties were studied using density-functional theory based calculations. New structures predicted in this work are shown to be energetically more favourable and stable than previously found structures in computational studies. The new carbon structure which we have named as a quasi-graphite phase with fcc type structures was found to be the most energetically favourable polymer structures. Stability of the polymers was studied using constant temperature and constant pressure techniques. All the predicted structures demonstrate high stability with respect to high temperatures and external loads. The elastic and electronic properties of the proposed structures are discussed.

Keywords: C20 FULLERENE; CARBON; DENSITY FUNCTIONAL THEORY; ELASTIC CONSTANTS; ELECTRONIC PROPERTIES; POLYMER; STABILITY

Document Type: Research Article

DOI: http://dx.doi.org/10.1166/jnn.2009.M60

Publication date: July 1, 2009

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  • Journal for Nanoscience and Nanotechnology (JNN) is an international and multidisciplinary peer-reviewed journal with a wide-ranging coverage, consolidating research activities in all areas of nanoscience and nanotechnology into a single and unique reference source. JNN is the first cross-disciplinary journal to publish original full research articles, rapid communications of important new scientific and technological findings, timely state-of-the-art reviews with author's photo and short biography, and current research news encompassing the fundamental and applied research in all disciplines of science, engineering and medicine.
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