On the Possibility of a Polymer-Like Nanorod Based on Columnar Stacked Single Benzenoid Carbon Rings

2009-04-01
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.

Citation Formats
O. B. Malcıoğlu and Ş. ERKOÇ, “On the Possibility of a Polymer-Like Nanorod Based on Columnar Stacked Single Benzenoid Carbon Rings,” JOURNAL OF COMPUTATIONAL AND THEORETICAL NANOSCIENCE, vol. 6, no. 4, pp. 903–907, 2009, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/37369.