First-principles calculations of the adsorption of S on the Si(001)c(4 x 2) surface
Journal Article
·
· Physical Review B
The adsorption of S on the Si(001)c(4 x 2) surface is studied by first-principles total-energy calculations. We started with the adsorption of a single atom up to a full-monolayer coverage. The first S atom occupies a bridge site, on top of a Si dimer that becomes completely symmetric. At half-monolayer coverage, all bridge sites are occupied, and all Si dimers become symmetric. The overall periodicity is (2 x 1). The adsorption of an additional S atom results in the breaking of two Si dimers. From this point and up to one monolayer, it is energetically more favorable for the S atoms to be adsorbed along the [{bar 1}10] direction. At full monolayer coverage, all Si dimers are broken, and the Si surface is dereconstructed with all Si atoms near bulk ideal positions.
- Sponsoring Organization:
- (US)
- OSTI ID:
- 40230917
- Journal Information:
- Physical Review B, Journal Name: Physical Review B Journal Issue: 7 Vol. 64; ISSN 0163-1829
- Publisher:
- The American Physical Society
- Country of Publication:
- United States
- Language:
- English
Similar Records
Adsorption geometry and saturation coverage of Na on the Si(100)-(2 times 1) surface: First-principles calculations
Ordering transition on the K/Si(001) surface
Surface extended x-ray adsorption fine structure studies of the Si(001) 2 times 1--Sb interface
Journal Article
·
Tue Oct 15 00:00:00 EDT 1991
· Physical Review, B: Condensed Matter; (United States)
·
OSTI ID:5021386
Ordering transition on the K/Si(001) surface
Journal Article
·
· Journal of Vacuum Science and Technology. B, Microelectronics Processing and Phenomena; (United States)
·
OSTI ID:5160011
Surface extended x-ray adsorption fine structure studies of the Si(001) 2 times 1--Sb interface
Journal Article
·
Wed May 01 00:00:00 EDT 1991
· Journal of Vacuum Science and Technology, A (Vacuum, Surfaces and Films); (USA)
·
OSTI ID:5686830