Antiferromagnetic spin ordering in the dissociative adsorption of H-2 on Si(001): Density-functional calculations
DC Field | Value | Language |
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dc.contributor.author | Choi, Jin-Ho | - |
dc.contributor.author | Kim, Kwang S. | - |
dc.contributor.author | Cho, Jun-Hyung | - |
dc.date.accessioned | 2022-12-20T20:05:03Z | - |
dc.date.available | 2022-12-20T20:05:03Z | - |
dc.date.created | 2022-08-26 | - |
dc.date.issued | 2009-12 | - |
dc.identifier.issn | 0021-9606 | - |
dc.identifier.uri | https://scholarworks.bwise.kr/hanyang/handle/2021.sw.hanyang/175810 | - |
dc.description.abstract | The dissociative adsorption of an H-2 molecule on the Si(001) surface, which has been experimentally identified in terms of dissociation on one side of two adjacent Si dimers, is investigated by spin polarized density-functional calculations within the generalized-gradient approximation. In contrast to the prevailing nonmagnetic configuration of charge ordering, we propose a new ground state where the two single dangling bonds (DBs) created by H-2 dissociation are antiferromagnetically coupled with each other. Such a spin ordering is found to be energetically favored over the previously proposed charge ordering. In the latter configuration, the buckling of the two DBs amounts to a height difference (Delta h) of 0.63 A degrees, caused by a Jahn-Teller-like distortion, while in the former configuration, their buckling is almost suppressed to be Delta h=0.03 A degrees as a consequence of spin polarization. | - |
dc.language | 영어 | - |
dc.language.iso | en | - |
dc.publisher | AIP Publishing | - |
dc.title | Antiferromagnetic spin ordering in the dissociative adsorption of H-2 on Si(001): Density-functional calculations | - |
dc.type | Article | - |
dc.contributor.affiliatedAuthor | Cho, Jun-Hyung | - |
dc.identifier.doi | 10.1063/1.3276916 | - |
dc.identifier.scopusid | 2-s2.0-73649131954 | - |
dc.identifier.wosid | 000273217000054 | - |
dc.identifier.bibliographicCitation | JOURNAL OF CHEMICAL PHYSICS, v.131, no.24, pp.1 - 4 | - |
dc.relation.isPartOf | JOURNAL OF CHEMICAL PHYSICS | - |
dc.citation.title | JOURNAL OF CHEMICAL PHYSICS | - |
dc.citation.volume | 131 | - |
dc.citation.number | 24 | - |
dc.citation.startPage | 1 | - |
dc.citation.endPage | 4 | - |
dc.type.rims | ART | - |
dc.type.docType | Article | - |
dc.description.journalClass | 1 | - |
dc.description.isOpenAccess | N | - |
dc.description.journalRegisteredClass | scie | - |
dc.description.journalRegisteredClass | scopus | - |
dc.relation.journalResearchArea | Chemistry | - |
dc.relation.journalResearchArea | Physics | - |
dc.relation.journalWebOfScienceCategory | Chemistry, Physical | - |
dc.relation.journalWebOfScienceCategory | Physics, Atomic, Molecular & Chemical | - |
dc.subject.keywordPlus | PI-BONDED DIMERS | - |
dc.subject.keywordPlus | MOLECULAR-HYDROGEN | - |
dc.subject.keywordPlus | DETAILED BALANCE | - |
dc.subject.keywordPlus | DESORPTION | - |
dc.subject.keywordPlus | SURFACE | - |
dc.subject.keywordPlus | KINETICS | - |
dc.subject.keywordPlus | SI(100) | - |
dc.subject.keywordPlus | TEMPERATURE | - |
dc.subject.keywordAuthor | adsorption | - |
dc.subject.keywordAuthor | antiferromagnetic materials | - |
dc.subject.keywordAuthor | buckling | - |
dc.subject.keywordAuthor | dangling bonds | - |
dc.subject.keywordAuthor | density functional theory | - |
dc.subject.keywordAuthor | dissociation | - |
dc.subject.keywordAuthor | electronic density of states | - |
dc.subject.keywordAuthor | elemental semiconductors | - |
dc.subject.keywordAuthor | ground states | - |
dc.subject.keywordAuthor | hydrogen | - |
dc.subject.keywordAuthor | silicon | - |
dc.identifier.url | https://aip.scitation.org/doi/10.1063/1.3276916 | - |
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