Theoretical studies of isolated silicon and germanium clusters, and silicon clusters on Si(111)-7x7 surface

dc.contributor.advisor Kai-Ming Ho Liu, Bei
dc.contributor.department Physics and Astronomy 2018-08-24T23:08:20.000 2020-07-02T05:41:54Z 2020-07-02T05:41:54Z Mon Jan 01 00:00:00 UTC 2001 2001-01-01
dc.description.abstract <p>We have performed a systematic search for the ground state geometry of Si+n and Si-n in the size range 3 ≤ n ≤ 20 within the framework of density functional theory (DFT) with the local density approximation (LDA) and generalized gradient approximation (GGA). Various properties such as ionization potentials for neutral clusters, vertical detachment energies and photoelectron spectra for anions, fragmentation pathways and dissociation energies for cations, and mobilities for both anions and cations, are calculated and compared with experiments. The structures for medium-sized clusters (10 ≤ n ≤ 20) generally follow the prolate "stacked Si9 tricapped trigonal prism (TTP)" pattern. Both bulk silicon and bulk germanium pack in a tetrahedral "diamond" lattice. Small silicon and germanium clusters with n ≤ 10 also have identical geometries. We performed a systematic ground state search for Gen and Ge+n up to 16 atoms. Like silicon clusters, medium-sized germanium clusters build up by stacking TTP subunits but the global minima for sizes starting from n = 13 differ in details indicating that the growth patterns of silicon and germanium clusters diverge after n = 12. Global minima search for silicon clusters (n = 6--14) on the Si(111)7 x 7 surface were also carried out using both simulated annealing and a genetic algorithm. For n = 6 and n = 7, cluster atoms are anchored to the surfaces to saturate the dangling bonds of the surfaces but the cluster atoms are not bonded together directly. Starting from n = 8, cluster atoms bond together and the clusters begin to grow in three dimensions for n ≥ 13.</p>
dc.format.mimetype application/pdf
dc.identifier archive/
dc.identifier.articleid 1436
dc.identifier.contextkey 6073781
dc.identifier.s3bucket isulib-bepress-aws-west
dc.identifier.submissionpath rtd/437
dc.language.iso en
dc.source.bitstream archive/|||Sat Jan 15 00:16:28 UTC 2022
dc.subject.disciplines Condensed Matter Physics
dc.subject.disciplines Materials Science and Engineering
dc.subject.keywords Physics and astronomy
dc.subject.keywords Condensed matter physics
dc.title Theoretical studies of isolated silicon and germanium clusters, and silicon clusters on Si(111)-7x7 surface
dc.type article
dc.type.genre dissertation
dspace.entity.type Publication
relation.isOrgUnitOfPublication 4a05cd4d-8749-4cff-96b1-32eca381d930 dissertation Doctor of Philosophy
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