Interactions of lithium-carbon nanosystems: molecular dynamics simulations and density functional theory calculations

Download

index.pdf

Date

2008

Author

Peköz, Rengin

Metadata

Show full item record

Item Usage Stats

203
views

119
downloads

Single walled carbon nanotubes have been attracting interest for their electronic, magnetic, chemical and mechanical properties. Moreover, since they are ideal nano-containers, the adsorption and absorption properties provide them to be used as Li/Li+ ion batteries. The capacity, rate capability and cycle life of the batteries are the important points which must be improved to have better results. In this thesis Li/Li+ ion doped carbon nano structures are investigated theoretically in order to contribute to the lithium battery technology. The present studied carbon nano structures are the fullerenes, single-walled carbon nanotubes, pristine and defected (Stone-Wales and mono-vacancy defected) carbon nanocapsules. The Li/Li+ interactions with these nano structures have been investigated using semi-empirical molecular orbital method at PM3 level, density functional theory method with B3LYP exchange-correlation functional using 3-21G or 6-31G basis sets. Furthermore, the systems have been investigated by molecular dynamics simulations in which Tersoff potential and an empirical many-body potential have been used to define the various interactions. In this thesis the optimized geometries, thermodynamical quantities, interfrontier molecular orbital eigenvalues and dipole moments of the studied systems have been reported.

Subject Keywords

Atomic physics., Constitution and Properties of Matter.

URI

http://etd.lib.metu.edu.tr/upload/2/12610076/index.pdf
https://hdl.handle.net/11511/17968

Collections

Graduate School of Natural and Applied Sciences, Thesis

Suggestions

OpenMETU
Core

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.
Structural properties of homonuclear and heteronuclear atomic clusters : Monte Carlo simulation study Dugan, Nazım; Erkoç, Şakir; Department of Physics (2006) In this thesis study, a new method for finding the optimum geometries of atomic nanoparticles has been developed by modifying the well known diffusion Monte Carlo method which is used for electronic structure calculations of quantum mechanical systems. This method has been applied to homonuclear and heteronuclear atomic clusters with the aim of both testing the method and studying various properties of atomic clusters such as radial distribution of atoms and coordination numbers. Obtained results have been ...
Structural Vibration Analysis of Single Walled Carbon Nanotubes with Atom Vacancies Dogan, Ibrahim Onur; Yazıcıoğlu, Yiğit (2014-11-01) Recent investigations in nanotechnology show that carbon nanotubes have significant mechanical, electrical and optical properties. Interactions between those are also promising in both research and industrial fields. Those unique characteristics are mainly due to the atomistic structure of carbon nanotubes. In this paper, the structural effects of vacant atoms on single walled carbon nanotubes are investigated using matrix stiffness method. In order to use this technique, a linkage between structural mechan...
Effect of CNTs dispersion on electrical, mechanical and strain sensing properties of CNT/epoxy nanocomposites Tanabi, Hamed; Erdal Erdoğmuş, Merve (Elsevier BV, 2019-03-01) The remarkable electrical and mechanical properties of carbon nanotubes (CNTs) render CNT-reinforced nanocomposites as potentially attractive materials for strain-sensing and monitoring purposes. The dispersion state of CNTs in polymeric matrix has a significant role on the physical and the mechanical properties of the resulting CNT reinforced nanocomposites. In this study, a series of experiments were designed to investigate the effect of dispersion process parameters and CNT concentration, as well as thei...
Solid State Synthesis and Characterization of Some Novel Sodium Rare Earth Phosphates Seyyidoglu, Semih; Özenbaş, Ahmet Macit; Kizilyalli, Meral; Yılmaz, Ayşen (2005-01-01) Recently, much attention has been paid to the rare earth phosphates because of their potential applications for optical materials, including laser, phosphors, and more recently, anti-UV materials [1]. MOPO4 type materials possess properties that make them potentially useful for catalytic, electronic and ion exchange applications[2]. In this work, Ln2O3 (where Ln= La, Nd, Sm, Eu, Gd, Dy, Ho, Er, Yb) were used as a rare earth source, NH4H2PO4 was used as a phosphate source and Na2CO3 was used as a sodium sour...

Citation Formats

R. Peköz, “Interactions of lithium-carbon nanosystems: molecular dynamics simulations and density functional theory calculations,” Ph.D. - Doctoral Program, Middle East Technical University, 2008.