DFT study of spin states on bare and partially hydrogenated Si(111) and Si(100) surfaces
dc.contributor.author | Frankcombe, Terry | |
dc.date.accessioned | 2015-12-10T23:11:23Z | |
dc.date.issued | 2014 | |
dc.date.updated | 2015-12-10T09:22:06Z | |
dc.description.abstract | Density functional theory calculations have been performed on slabs of crystalline silicon. The unreconstructed (111) and 2 x 1 reconstructed (100) surfaces have been studied. Starting from surfaces wholly passivated with hydrogen, selected sites were unpassivated to yield small clusters of unpaired spins corresponding to dangling bonds. A range of spin densities were converged for each cluster of dangling bonds to investigate the energetics of different spin patterns in these isolated clusters of dangling bonds. The results were broadly consistent with antiferromagnetic coupling between the spins, only mildly affected by the geometric and electronic effects of the surrounding surface bond passivation. (Figure Presented). | |
dc.identifier.issn | 1932-7447 | |
dc.identifier.uri | http://hdl.handle.net/1885/63798 | |
dc.publisher | American Chemical Society | |
dc.source | Journal of Physical Chemistry C | |
dc.title | DFT study of spin states on bare and partially hydrogenated Si(111) and Si(100) surfaces | |
dc.type | Journal article | |
local.bibliographicCitation.issue | 46 | |
local.bibliographicCitation.lastpage | 26930 | |
local.bibliographicCitation.startpage | 26926 | |
local.contributor.affiliation | Frankcombe, Terry, College of Physical and Mathematical Sciences, ANU | |
local.contributor.authoremail | u3603293@anu.edu.au | |
local.contributor.authoruid | Frankcombe, Terry, u3603293 | |
local.description.embargo | 2037-12-31 | |
local.description.notes | Imported from ARIES | |
local.identifier.absfor | 030603 - Colloid and Surface Chemistry | |
local.identifier.absfor | 020403 - Condensed Matter Modelling and Density Functional Theory | |
local.identifier.absfor | 030606 - Structural Chemistry and Spectroscopy | |
local.identifier.absseo | 970103 - Expanding Knowledge in the Chemical Sciences | |
local.identifier.absseo | 861603 - Integrated Circuits and Devices | |
local.identifier.ariespublication | u4005981xPUB849 | |
local.identifier.citationvolume | 118 | |
local.identifier.doi | 10.1021/jp509863t | |
local.identifier.scopusID | 2-s2.0-84914684926 | |
local.identifier.thomsonID | 000345474000058 | |
local.identifier.uidSubmittedBy | u4005981 | |
local.type.status | Published Version |
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