Antiferromagnetic spin ordering in the dissociative adsorption of H-2 on Si(001): Density-functional calculations
- Authors
- Choi, Jin-Ho; Kim, Kwang S.; Cho, Jun-Hyung
- Issue Date
- Dec-2009
- Publisher
- AIP Publishing
- Keywords
- adsorption; antiferromagnetic materials; buckling; dangling bonds; density functional theory; dissociation; electronic density of states; elemental semiconductors; ground states; hydrogen; silicon
- Citation
- JOURNAL OF CHEMICAL PHYSICS, v.131, no.24, pp.1 - 4
- Indexed
- SCIE
SCOPUS
- Journal Title
- JOURNAL OF CHEMICAL PHYSICS
- Volume
- 131
- Number
- 24
- Start Page
- 1
- End Page
- 4
- URI
- https://scholarworks.bwise.kr/hanyang/handle/2021.sw.hanyang/175810
- DOI
- 10.1063/1.3276916
- ISSN
- 0021-9606
- 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.
- Files in This Item
-
Go to Link
- Appears in
Collections - 서울 자연과학대학 > 서울 물리학과 > 1. Journal Articles
![qrcode](https://api.qrserver.com/v1/create-qr-code/?size=55x55&data=https://scholarworks.bwise.kr/hanyang/handle/2021.sw.hanyang/175810)
Items in ScholarWorks are protected by copyright, with all rights reserved, unless otherwise indicated.