- Title
- Atomic and electronic structure of the K/Si(111)√3x√3R30°-B chemisorption system
- Creator
- Shi, H. Q.; Radny, M. W.; Smith, P. V.
- Relation
- Physical Review B: Condensed Matter and Materials Physics Vol. 70
- Publisher Link
- http://dx.doi.org/10.1103/PhysRevB.70.235325
- Publisher
- American Physical Society
- Resource Type
- journal article
- Date
- 2004
- Description
- Ab initio plane-wave pseudopotential density functional theory (DFT) calculations have been carried out to determine the atomic and electronic structure of the K/Si(111)√3x√3R30°-B adsorption system at 1/3 monolayer coverage. Chemisorption of the potassium atoms has been found to leave the topology and bonding structure of the Si(111)√3x√3R30°-B substrate essentially unchanged. The results also show that the lowest energy K/Si(111)√3x√3R30°-B structures are very similar to the most energetically favorable geometries for the K/Si(111)7x7 chemisorption system. The minimum energy configuration has been found to be a structure in which the potassium atoms are positioned near the hollow H₃ sites, the boron atoms occupy the subsurface S₅ positions, and the silicon adatoms are located at the T₄ sites. The electronic structure of this lowest-energy K/Si(111)√3x√3R30°-B configuration has been found to be metallic.
- Subject
- ab initio; density functional theory; K/Si(111)√3x√3R30°-B adsorption system; chemisorption
- Identifier
- http://hdl.handle.net/1959.13/33781
- Identifier
- uon:3295
- Identifier
- ISSN:1098-0121
- Language
- eng
- Full Text
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