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On the Possibility of a Polymer-Like Nanorod Based on Columnar Stacked Single Benzenoid Carbon Rings
Date
2009-04-01
Author
Malcıoğlu, Osman Barış
ERKOÇ, ŞAKİR
Metadata
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This work is licensed under a
Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International License
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The properties of a polymer like nanorod based on columnar stacked layers of a single C-6 ring is investigated using density functional theory, in a plane-wave basis set and utilizing an ultrasoft pseudopotential. In this manner, the existence possibility of an unsubstituted, small cross section columnar pi-conjugated nanorod is aimed to be inferred via the calculated physical properties and bulk energetics. Two possible geometries for such a structure is presented in conjunction with previous work. The system is modelled using an abstraction based on molecular properties of benzenoid rings and similarly coordinated bulk systems.
Subject Keywords
Electrical and Electronic Engineering
,
General Materials Science
,
General Chemistry
,
Condensed Matter Physics
,
Computational Mathematics
URI
https://hdl.handle.net/11511/37369
Journal
JOURNAL OF COMPUTATIONAL AND THEORETICAL NANOSCIENCE
DOI
https://doi.org/10.1166/jctn.2009.1124
Collections
Department of Physics, Article