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عنوان
Ab initio studies of the structural, dynamical and thermodynamical properties of graphitic and hydrogenated graphitic materials and their potential for hydrogen storage

پدید آورنده
Khalil, R. M. A.

موضوع

رده

کتابخانه
Center and Library of Islamic Studies in European Languages

محل استقرار
استان: Qom ـ شهر: Qom

Center and Library of Islamic Studies in European Languages

تماس با کتابخانه : 32910706-025

NATIONAL BIBLIOGRAPHY NUMBER

Number
TLets619444

TITLE AND STATEMENT OF RESPONSIBILITY

Title Proper
Ab initio studies of the structural, dynamical and thermodynamical properties of graphitic and hydrogenated graphitic materials and their potential for hydrogen storage
General Material Designation
[Thesis]
First Statement of Responsibility
Khalil, R. M. A.

.PUBLICATION, DISTRIBUTION, ETC

Name of Publisher, Distributor, etc.
University of Salford
Date of Publication, Distribution, etc.
2014

DISSERTATION (THESIS) NOTE

Dissertation or thesis details and type of degree
Thesis (Ph.D.)
Text preceding or following the note
2014

SUMMARY OR ABSTRACT

Text of Note
The study presented in this PhD thesis is related to exploration of the properties of graphitic materials within the frame-work of ab initio methods. Structural and dynamical properties of graphitic materials are evaluated using the ab initio pseudopotential method. In graphitic materials, properties are obtained by incorporating Van der Waals interactions together with the generalized gradient approximation to density functional theory. These Van der Waals interactions improve the structural and dynamics of graphitic systems. In order to study the dynamical properties, the finite displacement method has been used to construct the dynamical matrix and force constant matrix. Phonon dispersions are investigated by the direct force constant matrix method in supercells. In this approach, force constants are assumed to be zero beyond a certain limit. Phonon frequencies are calculated from the force constant matrix. The dispersion relations and the Brillouin zone integrated density of states are also investigated. The significance of phonon dispersion has been studied to in various regions. Results are compared with dispersion corrected scheme and without dispersion corrected schemes to understand the importance of dispersion correction. Conclusions are also drawn on the applicability of theoretical approximations used. Further, ab initio results are also compared with the available data from experimental studies. The binding energies and electronic band gaps of exo-hydrogenated carbon nanotubes are determined to investigate the stability and band gap opening using density functional theory. The vibrational density of states for hydrogenated carbon nanotubes has been calculated to confirm the C-H stretching mode due to sp3 hybridization. The thermodynamical stability of hydrogenated carbon nanotubes has been explored in the chemisorption limit. Statistical physics and density functional theory calculations have been used to predict hydrogen release temperatures at standard pressure in zigzag and armchair carbon nanotubes.

PERSONAL NAME - PRIMARY RESPONSIBILITY

Khalil, R. M. A.

CORPORATE BODY NAME - SECONDARY RESPONSIBILITY

University of Salford

ELECTRONIC LOCATION AND ACCESS

Electronic name
 مطالعه متن کتاب 

p

[Thesis]
276903

a
Y

Proposal/Bug Report

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