Sulfur adsorption near a step on Al
Journal Article
·
· Physical Review, B: Condensed Matter; (United States)
- Sandia National Laboratories, Albuquerque, New Mexico 87185 (United States)
Local density-functional calculations show that on Al(331), a S adatom binds preferentially in a step-edge geometry, where it can passivate two relatively undercoordinated surface Al atoms, where it can simultaneously satisfy its own need to complete a closed-shell electronic configuration, and where its nonbonding electrons are minimally repelled by electrons of the substrate. In contrast, on the close-packed Al(111) surface, S optimally resides in a high-coordination site, specifically, a fcc threefold hollow.
- DOE Contract Number:
- AC04-76DP00789
- OSTI ID:
- 7270718
- Journal Information:
- Physical Review, B: Condensed Matter; (United States), Journal Name: Physical Review, B: Condensed Matter; (United States) Vol. 49:20; ISSN PRBMDO; ISSN 0163-1829
- Country of Publication:
- United States
- Language:
- English
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