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
Study of the Influence of Transition Metal Atoms on Electronic and Magnetic Properties of Graphyne Nanotubes Using Density Functional Theory
Date
2015-01-01
Author
Alaei, Sholeh
Jalili, Seifollah
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
171
views
0
downloads
Cite This
Density functional theory calculations were used to study the adsorption of three transition metal atoms (Fe, Co, and Ni) on the external surface of two zigzag and two armchair graphyne nanotubes. The most stable position for the adsorption of all three metal atoms on all nanotubes is on the acetylenic ring. The metal atom remains in the plane of the acetylenic ring and makes six bonds with neighboring carbon atoms. Fe and Co complexes are magnetic and show different properties such as metal, semimetal, half-semimetal, and half-semiconductor. Ni complexes are nonmagnetic and semiconductive, with a narrower bandgap in comparison to bare tubes. The results of these calculations are relevant for spintronics and the design of future electronic devices.
Subject Keywords
Physical and Theoretical Chemistry
,
Organic Chemistry
,
General Materials Science
,
Atomic and Molecular Physics, and Optics
URI
https://hdl.handle.net/11511/56633
Journal
FULLERENES NANOTUBES AND CARBON NANOSTRUCTURES
DOI
https://doi.org/10.1080/1536383x.2013.863767
Collections
Department of Physics, Article
Suggestions
OpenMETU
Core
Quantum chemical investigation of thalidomide molecule
Erkoç, Şakir; Erkoc, F (Elsevier BV, 2005-04-14)
The structural and electronic properties of the thalidomide molecule have been investigated theoretically by performing semi-empirical molecular orbital (AM1) and density functional theory calculations. The geometry of the molecule has been optimized by AM1 method and the electronic properties of the molecule have been calculated by density functional theory in its ground state.
Theoretical investigation of hydroxytyrosol and its radicals
Erkoc, F; Keskin, N; Erkoç, Şakir (Elsevier BV, 2003-05-05)
The structural and electronic properties of hydroxytyrosol, its three radical isomers, and its three analogues hydroxytyrosol-dihydroxyl isomers have been investigated theoretically by performing semi-empirical self-consistent field molecular orbital theory calculations. The geometry of the systems have been optimized and the electronic properties have been calculated at the level of AMI method.
Structural properties of carbon nanogears
Tasci, Emre; Malcıoğlu, Osman Barış; Erkoc, Sakir (Informa UK Limited, 2008-01-01)
Structural stabilities of different types of carbon nanogears have been tested against temperature by means of a molecular dynamics procedure. Effects of periodic boundary conditions were also examined. It has been found that although the two types of nanogears (armchair and zigzag CNT yielding) investigated look similar in configuration, when tested against high temperatures, bond breakings and deformations occur at different regions.
Theoretical investigation of quercetin and its radical isomers
Erkoc, E; Erkoc, F; Keskin, N (Elsevier BV, 2003-08-01)
The structural and electronic properties of quercetin and its five radical isomers have been investigated theoretically by performing semi-empirical molecular orbital theory calculations. The geometry of the systems have been optimized and the electronic properties of the systems considered have been calculated by semi-empirical self-consistend-field molecular orbital theory at the level AM1 within UHF formalism in their ground state. Conclusions have been drawn by comparing with experimental results.
Active carbon/graphene hydrogel nanocomposites as a symmetric device for supercapacitors
ATEŞ, MURAT; Cinar, Damla; Caliskan, Sinan; GEÇGEL, ÜNAL; ÜNER, OSMAN; BAYRAK, YÜKSEL; Candan, Idris (Informa UK Limited, 2016-01-01)
Activated carbons (ACs) are successfully synthesized from Elaeagnus grain by a simple chemical synthesis methodology and demonstrated as novel, suitable supercapacitor electrode materials for graphene hydrogel (GH)/AC nanocomposites. GH/AC nanocomposites are synthesized via hydrothermal process at temperature of 180 degrees C. The low-temperature thermal exfoliation approach is convenient for mass production of graphene hydrogel (GH) at low cost and it can be used as electrode material for energy storage ap...
Citation Formats
IEEE
ACM
APA
CHICAGO
MLA
BibTeX
S. Alaei, S. Jalili, and Ş. Erkoç, “Study of the Influence of Transition Metal Atoms on Electronic and Magnetic Properties of Graphyne Nanotubes Using Density Functional Theory,”
FULLERENES NANOTUBES AND CARBON NANOSTRUCTURES
, pp. 494–499, 2015, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/56633.