Trends in Geometry and Energy of Metal and Metal Oxide Clusters Calculated by Density Functional Theory

Simple item page
dc.contributor.advisorFournier, Rene Andre
dc.contributor.authorDhillon, Harneet Kaur
dc.date.accessioned2020-08-11T12:38:47Z
dc.date.available2020-08-11T12:38:47Z
dc.date.copyright2020-01
dc.date.issued2020-08-11
dc.date.updated2020-08-11T12:38:47Z
dc.degree.disciplinePhysics And Astronomy
dc.degree.levelDoctoral
dc.degree.namePhD - Doctor of Philosophy
dc.description.abstractWe have studied the structural and electronic properties for different groups of atomic clusters by doing a global search on the potential energy surface using a modified version of the Tabu search in descriptor space method. The geometry optimizations and calculation of energies were carried out using Density Functional Theory implemented in the Gaussian 09 and Gaussian 16 software. For Agn, (n = 420), AgnCl2, (n = 310,12) and AgnHgm, (n = 5,6 and m = 1 4) clusters, we have found that the change from planar to 3 dimensional geometry occurs at cluster size n > 6. Binding of Cl atoms to Ag atoms causes greater distortion in shape as compared to binding of Hg atoms to Ag atoms. For Li, Mg, Al clusters, we studied 130 binary and ternary clusters such that AmBn (5 m+n 8) with A,B = Li,Mg,Al and ApBqCr (5 p + q + r 8), with A,B,C = Li,Mg,Al. We analyzed trends in atomization energies with a sequence of linear regressions of increasing complexity. For AlxOy, (x + y < 17) clusters, the most stable cluster is non-stoichiometric(x/y = 2/3); Al6O8. Analysis of relative stability and energies of reaction for AlxOy clusters suggests that non-stoichiometry could play a role in early stages of growth of group 13 oxides. The structures for most stable clusters for SixOy, (x = 14), (y = 2x,2x1) and Si3Oy,(y = 19) clusters are diverse and do not follow a simple growth principle. We analyzed the geometry, asphericity and shape descriptors for metal oxides (MxOy) such that (x + y 12), where M= Li, Mg, K, Zn, Cu, Ag, Si, and Al. This analysis suggests a preference for prolate geometries for (SiO)n clusters, oblate geometries for (ZnO)n clusters and no obvious pattern in shape for all other clusters. In every case, the favored structures have very few M-M bonds and O-O bonds.
dc.identifier.urihttp://hdl.handle.net/10315/37692
dc.languageen
dc.rightsAuthor owns copyright, except where explicitly noted. Please contact the author directly with licensing requests.
dc.subjectPhysics
dc.subject.keywordsDensity Functional theory
dc.subject.keywordsGlobal optimization
dc.subject.keywordsMetal clusters
dc.subject.keywordsMetal oxides
dc.titleTrends in Geometry and Energy of Metal and Metal Oxide Clusters Calculated by Density Functional Theory
dc.typeElectronic Thesis or Dissertation

Files

Original bundle
Now showing 1 - 1 of 1
Thumbnail Image
Name:
Dhillon_Harneet_K_2020_PhD.pdf
Size:
10.89 MB
Format:
Adobe Portable Document Format
Download
License bundle
Now showing 1 - 2 of 2
No Thumbnail Available
Name:
license.txt
Size:
1.83 KB
Format:
Plain Text
Description:
Download
No Thumbnail Available
Name:
YorkU_ETDlicense.txt
Size:
3.36 KB
Format:
Plain Text
Description:
Download

Collections

Physics and Astronomy

All items in the YorkSpace institutional repository are protected by copyright, with all rights reserved except where explicitly noted.