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

Date

2009-04-01

Author

Malcıoğlu, Osman Barış

Metadata

Show full item record

This work is licensed under a Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International License.

Item Usage Stats

209
views

0
downloads

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

Suggestions

OpenMETU
Core

Investigation of Metal and Non-Metal Doped Dimer and Trimer C-60 Fullerene Chains as Prospective Spin Cluster Qubits Polad, S.; Erkoç, Şakir (American Scientific Publishers, 2011-04-01) We have calculated the optimized geometries, electronic structures and spin distributions of metal and non-metal elements Li, Na, N and P doped C60 fullerene dimers and trimers with different spin multiplicities using hybrid density functional theory (DFT) at the B3LYP/6-31G level of theory. Natural population analysis and Mulliken population analysis show that non-metal elements (N, P) inside the C60 fullerene dimers and trimers are well isolated and preserve their electronic structures while charge transf...
Structural and Electronic Properties of GamSen Microclusters: Density Functional Theory Calculations Pekoz, Rengin; Erkoç, Şakir (American Scientific Publishers, 2009-04-01) Structural and electronic properties of GamSen, m + n < 5, microclusters are investigated using density functional theory at two different exchange-correlation functional and three different basis sets. Ground states of gallium, selenium, and their various binary combinations containing 2-5 atoms are identified. The optimum geometries, binding energies, vibrational properties, electronic structures, the possible dissociation channels and the energies of the clusters are obtained and compared with available ...
1,3-Dipolar Cycloaddition Reactions of 1-Methyl-3-Oxidopyridinium Betaine with C-70-A Theoretical Study Türker, Burhan Lemi; Gumus, Selcuk (American Scientific Publishers, 2009-04-01) In the present study, the molecular orbital properties of 1,3-dipolar cycloaddition products of 1-methyl-3-oxidopyridinium betaine with C-70 have been investigated theoretically at the level of PM3 (RHF) type semi empirical quantum chemical calculations and then single point DFT calculations were performed for the energies. The betaine acts as a 4 pi-component across its 2,6-positions and certain C=C bonds of C-70 act as 2 pi-component in the 1,3-dipolar cycloadditions considered presently. Various cycloadd...
A novel experimental and density functional theory study on palladium and nitrogen doped few layer graphene surface towards glucose adsorption and electrooxidation Caglar, Aykut; Duzenli, Derya; Önal, Işık; Tezsevin, Ilker; Sahin, Ozlem; Demir Kıvrak, Hilal (Elsevier BV, 2021-03-01) At present, few layer graphene (G) and nitrogen doped few layer graphene (N doped-G) are firstly coated on Cu foil via chemical vapor deposition (CVD) method and G and N doped-G coated Cu foil is transferred to the indium tin oxide (ITO) substrate surface to obtain electrodes. Pd metal is electrodeposited onto the N doped-G/ITO electrode (Pd-N doped-G/ITO). Pd-N doped-G/ITO electrode are characterized with advanced surface characterization methods such as Raman spectroscopy and SEM-EDX. Characterization res...
Effects of Water Related Defects on Pentacene and Picene Molecules Pekoz, R.; Erkoç, Şakir (American Scientific Publishers, 2010-10-01) The effect of water molecule related defects in two different kind of polyacene molecules, pentacene and picene, have been reported by means of density functional theory calculations. The structural and electronic properties of the oxygen-, hydrogen- and hydroxide-defected pentacene and picene molecules have been investigated. Defected pentacene molecules are found to be more stable than defected picene molecules by 0.02 eV. HOMO-LUMO energy differences of defected pentacene are larger than that of pure pen...

Citation Formats

O. B. Malcıoğlu, “On the Possibility of a Polymer-Like Nanorod Based on Columnar Stacked Single Benzenoid Carbon Rings,” JOURNAL OF COMPUTATIONAL AND THEORETICAL NANOSCIENCE, pp. 903–907, 2009, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/37369.