Density functional studies: first principles and semi-empirical calculations of clusters and surfaces

dc.contributor.advisor Andrew E. DePristo
dc.contributor.author Sinnott, Susan
dc.contributor.department Chemistry
dc.date 2018-08-23T16:51:47.000
dc.date.accessioned 2020-06-30T07:02:47Z
dc.date.available 2020-06-30T07:02:47Z
dc.date.copyright Fri Jan 01 00:00:00 UTC 1993
dc.date.issued 1993
dc.description.abstract <p>In the research presented here, various theoretical electronic structure techniques are utilized to analyze widely different systems from silicon clusters to transition metal solids and surfaces. For the silicon clusters, first principles density functional methods are used to investigate Si[subscript] N for N = 2-8. The goal is to understand the different types of bonding that can occur in such small clusters where the coordination of the atoms differs substantially from that of the stable bulk tetrahedral bonding. Such uncoordinated structures can provide a good test of more approximate theories that can be used eventually to model silicon surfaces, of obvious technological importance;For the transition metal systems, non-self-consistent electronic structure methods are used to provide an understanding of the driving force for surface relaxations. An in-depth analysis of the results is presented and the physical basis of surface relaxation within the theory is discussed. In addition, the limitations inherent in calculations of metal surface relaxation are addressed;Finally, in an effort to increase understanding of approximate methods, a novel non-self-consistent density functional electronic structure method is developed that is ≈1000 times faster computationally than more sophisticated methods. This new method is tested for a variety of systems including diatomics, mixed clusters, surfaces and bulk lattices. The strengths and weaknesses of the new theory are discussed in detail, leading to greater understanding of non-self-consistent density functional theories as a whole.</p>
dc.format.mimetype application/pdf
dc.identifier archive/lib.dr.iastate.edu/rtd/10186/
dc.identifier.articleid 11185
dc.identifier.contextkey 6386137
dc.identifier.doi https://doi.org/10.31274/rtd-180813-12427
dc.identifier.s3bucket isulib-bepress-aws-west
dc.identifier.submissionpath rtd/10186
dc.identifier.uri https://dr.lib.iastate.edu/handle/20.500.12876/63304
dc.language.iso en
dc.source.bitstream archive/lib.dr.iastate.edu/rtd/10186/r_9321211.pdf|||Fri Jan 14 18:15:19 UTC 2022
dc.subject.disciplines Condensed Matter Physics
dc.subject.disciplines Physical Chemistry
dc.subject.keywords Chemistry
dc.subject.keywords Physical chemistry
dc.title Density functional studies: first principles and semi-empirical calculations of clusters and surfaces
dc.type article
dc.type.genre dissertation
dspace.entity.type Publication
relation.isOrgUnitOfPublication 42864f6e-7a3d-4be3-8b5a-0ae3c3830a11
thesis.degree.level dissertation
thesis.degree.name Doctor of Philosophy
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