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

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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

Collections

Department of Physics, Article