Show/Hide Menu
Hide/Show Apps
Logout
Türkçe
Türkçe
Search
Search
Login
Login
OpenMETU
OpenMETU
About
About
Open Science Policy
Open Science Policy
Open Access Guideline
Open Access Guideline
Postgraduate Thesis Guideline
Postgraduate Thesis Guideline
Communities & Collections
Communities & Collections
Help
Help
Frequently Asked Questions
Frequently Asked Questions
Guides
Guides
Thesis submission
Thesis submission
MS without thesis term project submission
MS without thesis term project submission
Publication submission with DOI
Publication submission with DOI
Publication submission
Publication submission
Supporting Information
Supporting Information
General Information
General Information
Copyright, Embargo and License
Copyright, Embargo and License
Contact us
Contact us
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
234
views
0
downloads
Cite This
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
IEEE
ACM
APA
CHICAGO
MLA
BibTeX
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.