Electronic properties of open-ended single wall carbon nanotubes

Date

2002-01-31

Author

Turker, L
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

148
views

0
downloads

We have investigated the electrostatic, charge and orbital properties of open-ended single-wall carbon nanotubes in zigzag geometry. The calculations were performed by using the AM1-RHF semiempirical molecular orbital method. It has been found that the tubes with smaller radius behave like a metallic solid whereas the tubes with larger radius behave like a metallic hollow cylinder.

Subject Keywords

Carbon nanotubes, Electronic structure, Semiempirical methods, AM1 method, Open-ended tubes

URI

https://hdl.handle.net/11511/57920

Journal

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM

DOI

https://doi.org/10.1016/s0166-1280(01)00661-3

Collections

Department of Physics, Article

Suggestions

OpenMETU
Core

Structural and electronic properties of carbon nanotubes Erkoç, Şakir (2000-02-01) The structural and electronic properties of optimized open-ended single-wall carbon nanotubes with zigzag geometry have been investigated. The calculations were performed using molecular mechanics, extended Huckel, and AM1-RHF semiempirical molecular orbital methods. it has been found that the density of states of the zigzag model is sensitive to the tube size and changes as the tube length increases. On the other hand the energetics of the tube shows an almost linear dependence to the tube length, and a co...
Electronic structure of carbon nanotubes: AM1-RHF calculations Erkoç, Şakir; Turker, L (Elsevier BV, 1999-07-01) We have investigated the electronic structure of optimized open-ended single-wall carbon nanotubes with armchair and zigzag geometries. The calculations were performed using AM1-RHF semiempirical molecular orbital method. It has been found that the density of states of the zigzag model is more sensitive to the tube size than that of the armchair model.
Quantum chemical calculations of warfarin sodium, warfarin and its metabolites Tekin, Emine Deniz (Calisir); ERKOÇ, Figen; YILDIZ, İLKAY; Erkoç, Şakir (2008-07-01) The structural, vibrational and electronic properties of warfarin sodium, warfarin and its metabolites have been investigated theoretically by performing the molecular mechanics (MM+ force field), the semi-empirical self-consistent-field molecular-orbital (AM1), and density functional theory calculations. The geometry of the molecules have been optimized, the vibrational dynamics and the electronic properties of the molecules have been calculated in their ground state in gas phase.
Magnetic properties of multiband U=infinity Hubbard model on anisotropic triangular and rectangular lattice strips CHERANOVSKII, VO; Esentürk, Okan; PAMUK, HO (1998-11-01) We study the dependence of the ground state spin of a multiband Hubbard model with infinite electron repulsion on anisotropic triangular and rectangular lattice strips on the model parameters. Considering the results of numerical calculations for the exact spectra of finite triangular lattice strips at different values of hopping integrals, we show the existence of a type of magnetic transitions with the jump of the ground state spin between minimal and maximal values. This transition is found only for spec...
Quantum Monte Carlo methods for fermionic systems : beyond the fixed-node approximation Dugan, Nazım; Erkoç, Şakir; Department of Physics (2010) Developments are made on the quantum Monte Carlo methods towards increasing the precision and the stability of the non fixed-node projector calculations of fermions. In the first part of the developments, the wavefunction correction scheme, which was developed to increase the precision of the di usion Monte Carlo (DMC) method, is applied to non fixed-node DMC to increase the precision of such fermion calculations which do not have nodal error. The benchmark calculations indicate a significant decrease of st...

Citation Formats

L. Turker and Ş. Erkoç, “Electronic properties of open-ended single wall carbon nanotubes,” JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, pp. 131–135, 2002, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/57920.