Enhancement of H-2 Storage in Carbon Nanotubes via Doping with a Boron Nitride Ring

Date

2009-04-01

Author

Onay, Aytun Koyuncular
Erkoç, Şakir

Metadata

Show full item record

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

Item Usage Stats

245
views

0
downloads

Hydrogen storage capacity of carbon nanotubes with different chirality have been investigated by performing quantum chemical methods at semiempirical and DFT levels of calculations. It has been found that boron nitrite substitutional doping increases the hydrogen storage capacity of carbon nanotubes.

Subject Keywords

Electrical and Electronic Engineering, General Materials Science, General Chemistry, Condensed Matter Physics, Computational Mathematics

URI

https://hdl.handle.net/11511/57744

Journal

JOURNAL OF COMPUTATIONAL AND THEORETICAL NANOSCIENCE

DOI

https://doi.org/10.1166/jctn.2009.1128

Collections

Department of Physics, Article

Suggestions

OpenMETU
Core

Molecular Dynamics Simulations of Zinc Oxide Nanostructures Under Strain: I-Nanoribbons Kilic, Mehmet Emin; Erkoç, Şakir (American Scientific Publishers, 2013-01-01) Structural properties of zinc oxide nanoribbons have been investigated by performing classical molecular dynamics simulations. Atomistic potential energy function has been used to represent the interactions among the atoms. Strain has been applied to the generated ZnO nanostructures along their length, which has been realized at two different temperatures, namely 1 K and 300 K. It has been found that strained ZnO nanostructures undergo a structural change depending on temperature and geometry.
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...
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...
Structural Properties of ZnO Nanoparticels and Nanorings: Molecular Dynamics Simulations Kilic, Mehmet Emin; Erkoç, Şakir (American Scientific Publishers, 2013-06-01) Structural properties of zinc oxide (ZnO) nanoparticles and nanorings have been investigated by performing both equilibrium and nonequilibrium classical molecular dynamics simulations at various temperatures. An atomistic potential energy function has been used to represent the interactions among the atoms. It has been found that ZnO nanostructures undergo a structural change depending on temperature and different models. ZnO nanorings change into rod like structures with the effect of temperature. On the o...
Molecular Dynamics Simulations of ZnO Nanostructures Under Strain: II-Nanorods Kilic, Mehmet Emin; Erkoç, Şakir (American Scientific Publishers, 2013-01-01) Structural properties of zinc oxide nanorods have been investigated by performing classical molecular dynamics simulations. Atomistic potential energy function has been used to represent the interactions among the atoms. Strain has been applied to the generated ZnO nanostructures along their length, which has been realized at two different temperatures, 1 K and 300 K. It has been found that ZnO nanostructures following strain application undergo a structural change depending on temperature and geometry.

Citation Formats

A. K. Onay and Ş. Erkoç, “Enhancement of H-2 Storage in Carbon Nanotubes via Doping with a Boron Nitride Ring,” JOURNAL OF COMPUTATIONAL AND THEORETICAL NANOSCIENCE, pp. 933–941, 2009, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/57744.