- Title
- Atomic and electronic structure of the Si(001)-Rb chemisorption system at 0.5 and 1.0 monolayer coverage
- Creator
- Shi, H. Q.; Radny, M. W.; Smith, P. V.
- Relation
- Physical Review B Vol. 71, no. 8
- Publisher Link
- http://dx.doi.org/10.1103/PhysRevB.71.085307
- Publisher
- American Physical Society
- Resource Type
- journal article
- Date
- 2005
- Description
- The atomic and electronic structure of the Si(001)-Rb chemisorption system at 0.5 and 1.0 monolayer coverage has been investigated using the plane wave, pseudopotential density functional method contained in the VASP code. The atomic and electronic structures of the Rb chemisorption system at 0.5 monolayer coverage are found to be very similar to the Li chemisorption system at the same coverage. The minimum energy structure determined for the Si(001)-Rb chemisorption system at 1.0 NIL coverage has been found to be in good agreement with the x-ray standing-wave (XSW) field data. The predicted occupied and unoccupied electronic surface state bands have also been shown to be in excellent agreement with the ARUPS and IPES results. The calculations suggest that the bonding between the Rb adatoms and the Si substrate atoms is neither purely ionic nor covalent. No evidence has been found in support of strong Rb-Rb interactions and the formation of a metallic overlayer.
- Subject
- angle resolved photoemission; total energy calculations; core level; spectroscopy; augmented-wave method; si(001)2x1-k surface; si(100)2x1; surface molecular dynamics; photoelectron spectroscopy; double layer; basis set
- Identifier
- http://hdl.handle.net/1959.13/24659
- Identifier
- uon:576
- Identifier
- ISSN:1098-0121
- Language
- eng
- Full Text
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