DC Field | Value | Language |
---|---|---|
dc.contributor.author | Kang, Jeung Ku | ko |
dc.contributor.author | Musgrave, CB | ko |
dc.date.accessioned | 2013-03-04T04:02:12Z | - |
dc.date.available | 2013-03-04T04:02:12Z | - |
dc.date.created | 2012-02-06 | - |
dc.date.created | 2012-02-06 | - |
dc.date.issued | 2002-06 | - |
dc.identifier.citation | JOURNAL OF CHEMICAL PHYSICS, v.116, no.22, pp.9907 - 9913 | - |
dc.identifier.issn | 0021-9606 | - |
dc.identifier.uri | http://hdl.handle.net/10203/81834 | - |
dc.description.abstract | We use density functional theory to investigate the self-directed growth mechanism of molecular nanowires on the Si (100)-2x1 monohydride surface from the molecular precursors styrene (H2C=CH-C6H5) and propylene (H2C=CH-CH3). The reaction is initiated using a scanning tunneling microscope tip to create a Si dangling bond on the surface. This dangling bond then attacks the C=C pi bond to form a Si-C bond and a C radical. Next, the C radical abstracts a H atom from a neighboring surface site, which results in a new Si dangling bond to propagate the chain reaction. For the case of H2C=CH-C6H5 the predicted hydrogen abstraction barrier of 18.0 kcal/mol from a neighboring dimer along the dimer row for C-H bond formation is smaller than H2C=CH-C6H5 desorption energy of 22.6 kcal/mol. On the other hand, for the case of H2C=CH-CH3 the predicted hydrogen abstraction barrier of 10.8 kcal/mol for C-H bond formation from a neighboring dimer is significantly larger than H2C=CH-CH3 desorption barrier of 2.7 kcal/mol. Consequently, the predicted barriers indicate that the self-directed growth of nanowires on (100) silicon using styrene occurs while a self-directed chain reaction using propylene should not occur, in agreement with experimental observations. (C) 2002 American Institute of Physics. | - |
dc.language | English | - |
dc.publisher | AMER INST PHYSICS | - |
dc.subject | SCANNING TUNNELING MICROSCOPE | - |
dc.subject | DENSITY-FUNCTIONAL THERMOCHEMISTRY | - |
dc.subject | ENERGY-LOSS SPECTROSCOPY | - |
dc.subject | HYDROGEN ABSTRACTION | - |
dc.subject | ORBITAL METHODS | - |
dc.subject | ELECTRIC-FIELD | - |
dc.subject | EXACT-EXCHANGE | - |
dc.subject | DISSOCIATION | - |
dc.subject | DESORPTION | - |
dc.subject | ADSORPTION | - |
dc.title | A quantum chemical study of the self-directed growth mechanism of styrene and propylene molecular nanowires on the silicon (100) 2X1 surface | - |
dc.type | Article | - |
dc.identifier.wosid | 000175744600040 | - |
dc.identifier.scopusid | 2-s2.0-0037042661 | - |
dc.type.rims | ART | - |
dc.citation.volume | 116 | - |
dc.citation.issue | 22 | - |
dc.citation.beginningpage | 9907 | - |
dc.citation.endingpage | 9913 | - |
dc.citation.publicationname | JOURNAL OF CHEMICAL PHYSICS | - |
dc.identifier.doi | 10.1063/1.1476005 | - |
dc.contributor.localauthor | Kang, Jeung Ku | - |
dc.contributor.nonIdAuthor | Musgrave, CB | - |
dc.type.journalArticle | Article | - |
dc.subject.keywordPlus | SCANNING TUNNELING MICROSCOPE | - |
dc.subject.keywordPlus | DENSITY-FUNCTIONAL THERMOCHEMISTRY | - |
dc.subject.keywordPlus | ENERGY-LOSS SPECTROSCOPY | - |
dc.subject.keywordPlus | HYDROGEN ABSTRACTION | - |
dc.subject.keywordPlus | ORBITAL METHODS | - |
dc.subject.keywordPlus | ELECTRIC-FIELD | - |
dc.subject.keywordPlus | EXACT-EXCHANGE | - |
dc.subject.keywordPlus | DISSOCIATION | - |
dc.subject.keywordPlus | DESORPTION | - |
dc.subject.keywordPlus | ADSORPTION | - |
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