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
Structural and electronic properties of 'benzorods'
Date
2003-11-03
Author
Erkoc, F
Metadata
Show full item record
This work is licensed under a
Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International License
.
Item Usage Stats
199
views
0
downloads
Cite This
The structural and electronic properties of benzorods, carbon nanorods made of benzen molecules, have been investigated systematically by performing semi-empirical self-consistent-field molecular-orbital theory calculations at AM1-RUF level. The benzorod represented by nC6 contains n benzonoid rings placed parallel to each other forms a stable structure.
Subject Keywords
Physical and Theoretical Chemistry
,
Biochemistry
,
Condensed Matter Physics
URI
https://hdl.handle.net/11511/64147
Journal
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
DOI
https://doi.org/10.1016/j.theochem.2003.08.012
Collections
Department of Physics, Article
Suggestions
OpenMETU
Core
Structural and electronic properties of ajoene molecule
Erkoç, Şakir; Sumer, S; Erkoc, F (Elsevier BV, 2003-08-01)
The structural and electronic properties of ajoene molecule have been investigated theoretically by performing semi-empirical molecular orbital theory calculations. The geometry of the system has been optimized and the electronic properties of the system considered has been calculated by semiempirical self-consistent-field molecular orbital theory at the AMI level within RHF formalism in its ground state.
Structural and electronic properties of guanine and guanosine
Erkoc, F; Erkoç, Şakir (Elsevier BV, 2002-08-16)
The structural and electronic properties of guanine and guanosine have been investigated theoretically by performing semi-empirical and ab initio molecular orbital theory calculations. The geometry of the systems have been optimized considering the semi-empirical molecular orbital theory at the level of Austin model 1, and the electronic properties of the systems have been calculated by ab initio restricted Hartree-Fock with including full MP2 correlation correction in their ground state.
Structural and electronic properties of single-wall GaN nanotubes: semi-empirical SCF-MO calculations
Erkoc, S; Malcıoğlu, Osman Barış; Tasci, E (Elsevier BV, 2004-04-09)
The structural and electronic properties of armchair and zigzag models of single-wall GaN nanotubes have been investigated by performing semi-empirical molecular orbital self-consistent field calculations at the level of PM3 method within the RHF formulation. It has been found that these structures are stable and endothermic. The armchair model has zero net dipole moment, whereas the zigzag model has nonzero net dipole moment. It has been found that GaN armchair tube with even number of hexagonal rings on t...
Structural and electronic properties of HEME and HEME-X; X = O-2, CO, NO
Erkoç, Şakir; Erkoc, F (Elsevier BV, 2001-07-16)
The structural and electronic properties of HEME and HEME-X (X = O-2, CO, NO) have been investigated theoretically by performing semi-empirical molecular orbital theory at the level of PM3 calculations. The optimized structure and the electronic properties of the molecules are obtained.
Theoretical investigation of sulforaphane molecule
Erkoç, Şakir; Erkoc, F (Elsevier BV, 2005-02-14)
The structural and electronic properties of the broccoli sulforaphane molecule have been investigated theoretically by performing semi-empirical molecular orbital (PM3) and density functional theory calculations. The geometry of the molecule has been optimized by PM3 method and the electronic properties and the vibrational spectra of the molecule have been calculated by density functional theory in its ground state.
Citation Formats
IEEE
ACM
APA
CHICAGO
MLA
BibTeX
F. Erkoc, “Structural and electronic properties of ‘benzorods’,”
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
, pp. 157–166, 2003, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/64147.