Please use this identifier to cite or link to this item: https://doi.org/10.1103/PhysRevB.74.115302
DC FieldValue
dc.titleDimer rotation on the carbon-induced Si (001) -c (4×4) structure
dc.contributor.authorPeng, G.W.
dc.contributor.authorSun, Y.Y.
dc.contributor.authorHuan, A.C.H.
dc.contributor.authorFeng, Y.P.
dc.date.accessioned2014-10-16T09:21:02Z
dc.date.available2014-10-16T09:21:02Z
dc.date.issued2006
dc.identifier.citationPeng, G.W., Sun, Y.Y., Huan, A.C.H., Feng, Y.P. (2006). Dimer rotation on the carbon-induced Si (001) -c (4×4) structure. Physical Review B - Condensed Matter and Materials Physics 74 (11) : -. ScholarBank@NUS Repository. https://doi.org/10.1103/PhysRevB.74.115302
dc.identifier.issn10980121
dc.identifier.urihttp://scholarbank.nus.edu.sg/handle/10635/96230
dc.description.abstractWe present first-principles results identifying the reaction pathways for Si dimer rotations on the carbon-induced Si (001) -c (4×4) surface. The nudged elastic band calculations show that the recently proposed rotated dimer model [Phys. Rev. Lett. 94, 076102 (2005)] can be obtained from the refined missing dimer model by dimer rotation with small energy barriers. It is found that the energy barrier is sensitive to the rotation directions of Si dimers. The energy barrier along the minimum energy path (MEP) is 0.82 eV. Three stable configurations are identified along the MEP, one of which with a single rotated dimer is more stable than all existing models and its energy is lower than that of the rotated dimer model, the previously most stable structure, by 0.25 eV per c (4×4) cell. The stabilization mechanism of the new stable structure is analyzed. We propose a possible method to search for new stable structures based on the existing models by mapping out the reaction paths in the phase configuration. © 2006 The American Physical Society.
dc.description.urihttp://libproxy1.nus.edu.sg/login?url=http://dx.doi.org/10.1103/PhysRevB.74.115302
dc.sourceScopus
dc.typeArticle
dc.contributor.departmentPHYSICS
dc.description.doi10.1103/PhysRevB.74.115302
dc.description.sourcetitlePhysical Review B - Condensed Matter and Materials Physics
dc.description.volume74
dc.description.issue11
dc.description.page-
dc.description.codenPRBMD
dc.identifier.isiut000240872300066
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