Antiferromagnetic spin ordering in the dissociative adsorption of H-2 on Si(001): Density-functional calculations
SCIE
SCOPUS
- Title
- Antiferromagnetic spin ordering in the dissociative adsorption of H-2 on Si(001): Density-functional calculations
- Authors
- Choi, JH; Kim, KS; Cho, JH
- Date Issued
- 2009-12-28
- Publisher
- AMER INST PHYSICS
- 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.
- URI
- https://oasis.postech.ac.kr/handle/2014.oak/10821
- DOI
- 10.1063/1.3276916
- ISSN
- 0021-9606
- Article Type
- Article
- Citation
- JOURNAL OF CHEMICAL PHYSICS, vol. 131, no. 24, page. 244704, 2009-12-28
- Files in This Item:
-
Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.