Reconnoitring the current characteristics of the double C20 fullerene molecular device in two probe configuration

Reconnoitring the current characteristics of the double C20 fullerene molecular device in two... It is worth remarking that the C20 cage like isomer has been the topic of concentrated theoretical research. C20 single fullerene molecular devices gained a lot of popularity in the field of nano research due to their superlative doping dependent conductive properties. In this work, the double fullerene device has been considered. Here double fullerene molecular junction is created when two C20 fullerene molecules, one in pristine form and other in doped form, are positioned between gold electrodes. Doping was done firstly by second period elements, boron, nitrogen, oxygen, and fluorine and then by group 14 tetragens, silicon, germanium, tin, and lead. For both the cases current characteristics were investigated. Superior conductivity was observed in the boron doped double C20 molecular device while the fluorine doped device was the least conducting. Further for group 14 doping, the silicon doped double C20 device showed maximum current carrying feature, whereas, least value of current was noted in tin doped C20 device. http://www.deepdyve.com/assets/images/DeepDyve-Logo-lg.png Journal of Molecular Modeling Springer Journals

Reconnoitring the current characteristics of the double C20 fullerene molecular device in two probe configuration

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Publisher
Springer Berlin Heidelberg
Copyright
Copyright © 2017 by Springer-Verlag GmbH Germany
Subject
Chemistry; Computer Applications in Chemistry; Molecular Medicine; Computer Appl. in Life Sciences; Characterization and Evaluation of Materials; Theoretical and Computational Chemistry
ISSN
1610-2940
eISSN
0948-5023
D.O.I.
10.1007/s00894-017-3430-9
Publisher site
See Article on Publisher Site

Abstract

It is worth remarking that the C20 cage like isomer has been the topic of concentrated theoretical research. C20 single fullerene molecular devices gained a lot of popularity in the field of nano research due to their superlative doping dependent conductive properties. In this work, the double fullerene device has been considered. Here double fullerene molecular junction is created when two C20 fullerene molecules, one in pristine form and other in doped form, are positioned between gold electrodes. Doping was done firstly by second period elements, boron, nitrogen, oxygen, and fluorine and then by group 14 tetragens, silicon, germanium, tin, and lead. For both the cases current characteristics were investigated. Superior conductivity was observed in the boron doped double C20 molecular device while the fluorine doped device was the least conducting. Further for group 14 doping, the silicon doped double C20 device showed maximum current carrying feature, whereas, least value of current was noted in tin doped C20 device.

Journal

Journal of Molecular ModelingSpringer Journals

Published: Aug 7, 2017

References

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