الفهرس 
Carbon
Theoretical BackgroundOnly 14 pages are availabe for public view
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Abstract
This thesis represents a theoretical study for pure carbon nanotubes
(CNTs), pure boron nitride nanotubes (BNNTs), and carbon boron nitride
nanotubes heterojunction (CBNNTs), to investigate their effect of tubular
chiralities and diameters on gas sensing behavior for CO, CO2, NO and
NO2 gas molecules. The thesis consists of six chapters, general conclusion
and a list of references.
In chapter I, brief report on carbon, CNTs, BNNT and CBNTs, in
addition to their structures and physical properties are investigated.
In chapter II, short theoretical background about the basic
molecular electronic structure methods, Hartree-Fock (HF) and density
functional theory (DFT) is illustrated. Furthermore, Gaussian 03 and
Gaussian View 4.1 program package which have been used in this thesis
are discussed.
In chapter III, a literature review is given about the available NTs
gas sensors of some pollutant gas molecules, especially for CNTs, BNNTs,
and CBNNTs gas sensors.
In chapter IV, The effect of tubular chiralities and diameters of
CNTs on gas sensing behavior is investigated. In this chapter, the density
functional theory is applied to obtain the geometric and electronic
structures, the surface reactivity and the formation energies of adsorption
CO, CO2, NO and NO2 gas molecules on zigzag and armchair CNTs. Then,
the best CNT gas sensor is selected.
In chapter V, the adsorption of CO, CO2, NO and NO2 gas
molecules on the zigzag and armchair BNNTs using DFT is studied. The
geometric and electronic structures, the surface reactivity and the formation
energies of adsorption CO, CO2, NO and NO2 gas molecules on zigzag and
Summary
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armchair BNNTs with different diameters are investigated. Then, the best
BNNT gas sensor is selected.
In chapter VI, the adsorption of CO, CO2, NO and NO2 on zigzag
and armchair CBNNTs is reported. The geometric and electronic structures,
the surface reactivity and the formation energies of adsorption CO, CO2,
NO and NO2 gas molecules on zigzag and armchair CBNNTs with
different diameters are obtained. Then, the best CBNNT gas sensor is
selected.
The thesis includes also general conclusions for the studied parts.