{"id":{"repo_id":"uiuc","oai_identifier":"oai:www.ideals.illinois.edu:2142/22530"},"canonical_url":"https://search.dev.ndltd.org/etd/uiuc/oai:www.ideals.illinois.edu:2142/22530","repository":{"repo_id":"uiuc","name":"University of Illinois - Urbana-Champaign","base_url":"https://www.ideals.illinois.edu/oai-pmh"},"display":{"title":"The development of a local orbital method and its applications to aluminum and platinum clusters","abstract":"We generalized the method of Sankey and co-workers, which is based on the ab initio Harris functional of the local density approximation of density functional theory, by adding d orbitals into the original local orbital basis set of $sp\\sp3$ orbitals. This enables the treatment of most elements in the periodic table including all $sp\\sp3$ bonding elements and almost all transition metals with $sp\\sp3d\\sp5$ bondings. The task was a major modification (13,000 new lines of code), which involved almost all subroutines. We have tested this by calculating bandstructures of Si, Al, Fe, Pt and FeSi compound structures. The results are in good agreement with APW calculations. This new method was applied to study Al and Pt clusters. For the Al clusters we used an $sp\\sp3$ basis set, and for Pt clusters we used a $sp\\sp3d\\sp5$ basis set.","abstract_html":"We generalized the method of Sankey and co-workers, which is based on the ab initio Harris functional of the local density approximation of density functional theory, by adding d orbitals into the original local orbital basis set of $sp\\sp3$ orbitals. This enables the treatment of most elements in the periodic table including all $sp\\sp3$ bonding elements and almost all transition metals with $sp\\sp3d\\sp5$ bondings. The task was a major modification (13,000 new lines of code), which involved almost all subroutines. We have tested this by calculating bandstructures of Si, Al, Fe, Pt and FeSi compound structures. The results are in good agreement with APW calculations. This new method was applied to study Al and Pt clusters. For the Al clusters we used an $sp\\sp3$ basis set, and for Pt clusters we used a $sp\\sp3d\\sp5$ basis set.","abstract_has_math":true,"creators":["Yang, Sang Hoon"],"institution":"University of Illinois at Urbana-Champaign","degree_name":"Ph.D.","degree_level":"Dissertation","degree_discipline":"Physics","degree_department":null,"school":null,"contributors":["Adams, James B."],"advisors":[],"committee_chairs":[],"committee_members":[],"year":2011,"date_issued":"2011-05-07T13:42:47Z","date_published":"2011-05-07T13:42:47Z","updated_at":"2026-07-22T22:25:20Z","subjects":["Physics, Condensed Matter"],"languages":["eng"],"rights":["Copyright 1996 Yang, Sang Hoon"],"rights_urls":[],"identifier_entries":[{"key":"dc:identifier","label":"Identifier","values":["9780591089332","AAI9702722","(UMI)AAI9702722"],"render_values":[{"text":"9780591089332","href":null,"code":true},{"text":"AAI9702722","href":null,"code":true},{"text":"(UMI)AAI9702722","href":null,"code":true}]}]},"links":{"outbound_url":"http://hdl.handle.net/2142/22530","outbound_label":"Handle","outbound_source":"dc:identifier"},"metadata_groups":[{"id":"people","label":"People","entries":[{"key":"dc:contributor","label":"Contributor","values":["Adams, James B."]},{"key":"dc:creator","label":"Author","values":["Yang, Sang Hoon"]}]},{"id":"academic_context","label":"Academic Context","entries":[{"key":"dc:date","label":"Dc Date","values":["2011-05-07T13:42:47Z","10000-01-01","1996"]},{"key":"dc:type","label":"Dc Type","values":["text"]},{"key":"thesis:degree_discipline","label":"Discipline","values":["Physics"]},{"key":"thesis:degree_level","label":"Degree Level","values":["Dissertation"]},{"key":"thesis:degree_name","label":"Degree Name","values":["Ph.D."]},{"key":"thesis:institution_name","label":"Thesis Institution Name","values":["University of Illinois at Urbana-Champaign"]}]},{"id":"subjects_keywords","label":"Subjects and Keywords","entries":[{"key":"dc:subject","label":"Dc Subject","values":["Physics, Condensed Matter"]}]},{"id":"language_rights","label":"Language and Rights","entries":[{"key":"dc:language","label":"Dc Language","values":["eng"]},{"key":"dc:rights","label":"Dc Rights","values":["Copyright 1996 Yang, Sang Hoon"]}]},{"id":"identifiers","label":"Identifiers","entries":[{"key":"dc:identifier","label":"Identifier","values":["9780591089332","AAI9702722","(UMI)AAI9702722","http://hdl.handle.net/2142/22530"]}]},{"id":"additional","label":"Additional Metadata","entries":[{"key":"dc:description","label":"Description","values":["We generalized the method of Sankey and co-workers, which is based on the ab initio Harris functional of the local density approximation of density functional theory, by adding d orbitals into the original local orbital basis set of $sp\\sp3$ orbitals. This enables the treatment of most elements in the periodic table including all $sp\\sp3$ bonding elements and almost all transition metals with $sp\\sp3d\\sp5$ bondings. The task was a major modification (13,000 new lines of code), which involved almost all subroutines. We have tested this by calculating bandstructures of Si, Al, Fe, Pt and FeSi compound structures. The results are in good agreement with APW calculations. This new method was applied to study Al and Pt clusters. For the Al clusters we used an $sp\\sp3$ basis set, and for Pt clusters we used a $sp\\sp3d\\sp5$ basis set.","Al clusters of 2-6, 13, 55, 147 atoms were studied. These are the largest Al clusters studied with an ab initio method. Equilibrium structures and total energies were calculated and compared with experiment and the predictions of other calculations. 13, 55 and 147 atom clusters are interesting because they represent the first, second and third atomic-shells of both the icosahedral (ICO) and cubo-octahedral (COS) structures. The minimum energy structure of $Al\\sb{13}$ and $Al\\sb{55}$ are found to be distorted icosahedrons, whereas that of $Al\\sb{147}$ appears to be a slightly distorted cubo-octahedron (FCC). The vibrational density of states was calculated for most of these clusters. Most importantly, we found that small clusters prefer the icosahedral (ICO) to the cubo-octahedral (COS), and found the size at which the transition to the bulk-like COS occurs. We also performed EAM calculations for these clusters and compared to the ab initio calculations.","We also studied Pt clusters, and obtained the minimum energy structures of Pt clusters with sizes from 2 to 6 atoms, and also for the Pt$\\sb{13}$ cluster. The structures were obtained by a dynamical quenching procedure, so that different structures were obtained depending on the initial configuration. The minimum energy structures for sizes 2 to 6 are found to be planar. In $Pt\\sb{13}$, the first closed shell cluster, we found that the COS structure was only slightly lower in energy than the ICO by 0.01 eV/atom. However, our ab initio MD simulations resulted in a variety of amorphous structures with lower energy (as much as 0.16 eV/atom below the COS structure). This result is compared with previous EAM studies.","Made available in DSpace on 2011-05-07T13:42:47Z (GMT). No. of bitstreams: 2 license.txt: 4922 bytes, checksum: 910b249b4beec47e7ab768910c8f966f (MD5) 9702722.pdf: 5248875 bytes, checksum: 1f8c0bbd84b26d7bb2a39fa650cd306a (MD5) Previous issue date: 1996","Item marked as restricted to the 'UIUC Users [automated]' Group (id=2) by Howard Ding (hding2@illinois.edu) on 2011-05-07T14:58:15Z Item is restricted indefinitely.","Restriction data tranferred 2014-07-01T11:27:22-05:00 Original Data Group with Access UIUC Users [automated] Release Date: none Reason: ETDs are only available to UIUC Users without author permission","ETDs are only available to UIUC Users without author permission","U of I Only"]},{"key":"dc:title","label":"Title","values":["The development of a local orbital method and its applications to aluminum and platinum clusters"]}]}],"canonical_facts":{"dc:contributor":["Adams, James B."],"dc:creator":["Yang, Sang Hoon"],"dc:date":["2011-05-07T13:42:47Z","10000-01-01","1996"],"dc:description":["We generalized the method of Sankey and co-workers, which is based on the ab initio Harris functional of the local density approximation of density functional theory, by adding d orbitals into the original local orbital basis set of $sp\\sp3$ orbitals. This enables the treatment of most elements in the periodic table including all $sp\\sp3$ bonding elements and almost all transition metals with $sp\\sp3d\\sp5$ bondings. The task was a major modification (13,000 new lines of code), which involved almost all subroutines. We have tested this by calculating bandstructures of Si, Al, Fe, Pt and FeSi compound structures. The results are in good agreement with APW calculations. This new method was applied to study Al and Pt clusters. For the Al clusters we used an $sp\\sp3$ basis set, and for Pt clusters we used a $sp\\sp3d\\sp5$ basis set.","Al clusters of 2-6, 13, 55, 147 atoms were studied. These are the largest Al clusters studied with an ab initio method. Equilibrium structures and total energies were calculated and compared with experiment and the predictions of other calculations. 13, 55 and 147 atom clusters are interesting because they represent the first, second and third atomic-shells of both the icosahedral (ICO) and cubo-octahedral (COS) structures. The minimum energy structure of $Al\\sb{13}$ and $Al\\sb{55}$ are found to be distorted icosahedrons, whereas that of $Al\\sb{147}$ appears to be a slightly distorted cubo-octahedron (FCC). The vibrational density of states was calculated for most of these clusters. Most importantly, we found that small clusters prefer the icosahedral (ICO) to the cubo-octahedral (COS), and found the size at which the transition to the bulk-like COS occurs. We also performed EAM calculations for these clusters and compared to the ab initio calculations.","We also studied Pt clusters, and obtained the minimum energy structures of Pt clusters with sizes from 2 to 6 atoms, and also for the Pt$\\sb{13}$ cluster. The structures were obtained by a dynamical quenching procedure, so that different structures were obtained depending on the initial configuration. The minimum energy structures for sizes 2 to 6 are found to be planar. In $Pt\\sb{13}$, the first closed shell cluster, we found that the COS structure was only slightly lower in energy than the ICO by 0.01 eV/atom. However, our ab initio MD simulations resulted in a variety of amorphous structures with lower energy (as much as 0.16 eV/atom below the COS structure). This result is compared with previous EAM studies.","Made available in DSpace on 2011-05-07T13:42:47Z (GMT). No. of bitstreams: 2 license.txt: 4922 bytes, checksum: 910b249b4beec47e7ab768910c8f966f (MD5) 9702722.pdf: 5248875 bytes, checksum: 1f8c0bbd84b26d7bb2a39fa650cd306a (MD5) Previous issue date: 1996","Item marked as restricted to the 'UIUC Users [automated]' Group (id=2) by Howard Ding (hding2@illinois.edu) on 2011-05-07T14:58:15Z Item is restricted indefinitely.","Restriction data tranferred 2014-07-01T11:27:22-05:00 Original Data Group with Access UIUC Users [automated] Release Date: none Reason: ETDs are only available to UIUC Users without author permission","ETDs are only available to UIUC Users without author permission","U of I Only"],"dc:identifier":["9780591089332","AAI9702722","(UMI)AAI9702722","http://hdl.handle.net/2142/22530"],"dc:language":["eng"],"dc:rights":["Copyright 1996 Yang, Sang Hoon"],"dc:subject":["Physics, Condensed Matter"],"dc:title":["The development of a local orbital method and its applications to aluminum and platinum clusters"],"dc:type":["text"],"thesis:degree_discipline":["Physics"],"thesis:degree_level":["Dissertation"],"thesis:degree_name":["Ph.D."],"thesis:institution_name":["University of Illinois at Urbana-Champaign"]},"updated_at":"2026-07-22T22:25:20Z"}