- Title
- Atomic and electronic structure of the Si(001)2 x 1-K surface
- Creator
- Shi, H. Q.; Radny, M. W.; Smith, P. V.
- Relation
- Surface Science Vol. 561, Issue 2-3, p. 215-226
- Publisher Link
- http://dx.doi.org/10.1016/j.susc.2004.05.091
- Publisher
- Elsevier BV
- Resource Type
- journal article
- Date
- 2004
- Description
- The plane-wave pseudopotential density functional theory method has been used to study the Si(0 0 1)2 × 1–K adsorption system for 0.5 and 1.0 monolayer coverage. The minimum energy atomic configuration for 0.5 monolayer coverage was found to correspond to the potassium atom in each 2 × 1 surface unit cell occupying the valley bridge site. A double-layer model was determined to be the optimised geometry of the Si(0 0 1)2 × 1–K chemisorption system for 1.0 monolayer coverage. The geometry of this double-layer model was found to be in good agreement with the current experimental data. A detailed analysis of the electronic structure of this double-layer model has also been performed. The overall dispersion of the occupied and unoccupied surface state bands has been shown to be in excellent agreement with the angle-resolved and inverse photoemission data. The nature and dispersion of the surface states of the double-layer model in the vicinity of the energy gap provide evidence of strong interactions, both between the two inequivalent potassium atoms in each 2 × 1 surface unit cell, and between these adatoms and the underlying substrate.
- Subject
- silicon; alkali metals; chemisorption; density functional calculations; surface structure, morphology, roughness, and topography; surface electronic phenomena (work function, surface potential, surface states, etc.)
- Identifier
- http://hdl.handle.net/1959.13/33955
- Identifier
- uon:3412
- Identifier
- ISSN:0039-6028
- Language
- eng
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