The Resource Computational modeling of a-SiO2 Nanoparticles and their electronic structure calculation, by Chandra Dhakal

Computational modeling of a-SiO2 Nanoparticles and their electronic structure calculation, by Chandra Dhakal

Label
Computational modeling of a-SiO2 Nanoparticles and their electronic structure calculation
Title
Computational modeling of a-SiO2 Nanoparticles and their electronic structure calculation
Statement of responsibility
by Chandra Dhakal
Creator
Contributor
Author
Degree supervisor
Subject
Genre
Language
eng
Summary
The spherical amorphous silica (a-SiO2) nanoparticles (NPs) are constructed from a previous continuous random network (CRN) model of a-SiO2 with the periodic boundary. The models of radii 12 Å, 15 Å, 18 Å, 20 Å, 22 Å, 24 Å and 25 Å are built from the CRN structure. Then, three types of models are constructed. Type I has the surface dangling bonds not pacified. In type II models, the dangling bonds are pacified by hydrogen atoms. In type III models, the dangling bonds are pacified by the OH groups. These large models are used to perform the electronic structure calculation of NPs by using the orthogonalized linear combination of atomic orbital (OLCAO) method. The results show some trends in band gap variation for Type I models. The trends in band gap variation for other two types are less clear. A series of NP models with a spherical pore in the middle of a solid NP model are constructed and studied. Spherical pores of radii of 6 Å, 8 Å, 10 Å, 12 Å, 14 Å, 16 Å and 18 Å are introduced within the spherical model of radius 20 Å. After OLCAO calculation, it is found that the band gap values remain constant (5 eV) up to 21.6% porosity and then decreases with increased in porosity. The relation with thickness of the porous NP shell and the surface to volume ratio (S/V) with the calculated band gap are studied in the same manner and will be discussed
Cataloging source
UMK
http://library.link/vocab/creatorDate
1981-
http://library.link/vocab/creatorName
Dhakal, Chandra
Degree
M.S.
Dissertation note
(Department of Physics and Astronomy).
Dissertation year
2015.
Granting institution
University of Missouri-Kansas City,
Illustrations
illustrations
Index
no index present
Literary form
non fiction
Nature of contents
  • dictionaries
  • bibliography
  • theses
http://library.link/vocab/relatedWorkOrContributorName
Ching, Wai-Yim
http://library.link/vocab/subjectName
  • Silica
  • Amorphous substances
Label
Computational modeling of a-SiO2 Nanoparticles and their electronic structure calculation, by Chandra Dhakal
Instantiates
Publication
Note
  • "A thesis in physics."
  • Advisor: Wai-Yim Ching
  • Vita
Antecedent source
not applicable
Bibliography note
Includes bibliographical references (pages 57-64)
Carrier category
online resource
Carrier category code
  • cr
Carrier MARC source
rdacarrier.
Color
black and white
Content category
text
Content type code
  • txt
Content type MARC source
rdacontent.
Contents
Introduction -- Theoretical background -- Method -- Results and discussion -- Conclusion and future work -- Appendix A. Abbreviations
Control code
917910847
Dimensions
unknown
Extent
1 online resource (65 pages)
File format
one file format
Form of item
online
Level of compression
mixed
Media category
computer
Media MARC source
rdamedia.
Media type code
  • c
Other physical details
illustrations.
Quality assurance targets
not applicable
Specific material designation
remote
System control number
(OCoLC)917910847
System details
  • The full text of the thesis is available as an Adobe Acrobat .pdf file; Adobe Acrobat Reader required to view the file
  • Mode of access: World Wide Web
Label
Computational modeling of a-SiO2 Nanoparticles and their electronic structure calculation, by Chandra Dhakal
Publication
Note
  • "A thesis in physics."
  • Advisor: Wai-Yim Ching
  • Vita
Antecedent source
not applicable
Bibliography note
Includes bibliographical references (pages 57-64)
Carrier category
online resource
Carrier category code
  • cr
Carrier MARC source
rdacarrier.
Color
black and white
Content category
text
Content type code
  • txt
Content type MARC source
rdacontent.
Contents
Introduction -- Theoretical background -- Method -- Results and discussion -- Conclusion and future work -- Appendix A. Abbreviations
Control code
917910847
Dimensions
unknown
Extent
1 online resource (65 pages)
File format
one file format
Form of item
online
Level of compression
mixed
Media category
computer
Media MARC source
rdamedia.
Media type code
  • c
Other physical details
illustrations.
Quality assurance targets
not applicable
Specific material designation
remote
System control number
(OCoLC)917910847
System details
  • The full text of the thesis is available as an Adobe Acrobat .pdf file; Adobe Acrobat Reader required to view the file
  • Mode of access: World Wide Web

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