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


MALCIOĞLU O. B. , ERKOÇ Ş.

JOURNAL OF COMPUTATIONAL AND THEORETICAL NANOSCIENCE, cilt.6, ss.903-907, 2009 (SCI İndekslerine Giren Dergi) identifier identifier

  • Cilt numarası: 6 Konu: 4
  • Basım Tarihi: 2009
  • Doi Numarası: 10.1166/jctn.2009.1124
  • Dergi Adı: JOURNAL OF COMPUTATIONAL AND THEORETICAL NANOSCIENCE
  • Sayfa Sayıları: ss.903-907

Özet

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.