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Escherynes : novel carbon allotropes with belt shapes

Estrada, Ernesto and Y, Simon-Manso (2012) Escherynes : novel carbon allotropes with belt shapes. Chemical Physics Letters, 548. pp. 80-84. ISSN 0009-2614

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Abstract

A new family of belt-shaped carbon structures, called Escherynes, is theoretically proposed using the octadehydro annulene (ODA) skeleton as a building block. Several ODA rings are fused together and cyclized to form belt-structures. Two isomeric forms of the Escherynes are considered, Hückel and Möbius. We demonstrate that these compounds have thermodynamical and kinetic stabilities comparable to fullerenes. Density functional calculations of the structures revealed: (i) that Escherynes are relatively stable molecules, (ii) they have high affinity for lithium, (iii) large Möbius Escherynes (>60 atoms) are as stable as Hückel belts, and (iv) Möbius Escherynes display remarkable optical activity.

Item type: Article
ID code: 41297
Keywords: belt-shaped carbon structures, Escherynes, octadehydro annulene, Hückel, Möbius, optical activity, Probabilities. Mathematical statistics, Physics and Astronomy(all), Physical and Theoretical Chemistry
Subjects: Science > Mathematics > Probabilities. Mathematical statistics
Department: Faculty of Science > Mathematics and Statistics
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Depositing user: Pure Administrator
Date Deposited: 01 Oct 2012 14:29
Last modified: 27 Mar 2014 10:32
URI: http://strathprints.strath.ac.uk/id/eprint/41297

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