Si(111):Na: Structural and electronic properties fromab initiomolecular dynamics
- 15 July 1992
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review B
- Vol. 46 (3) , 1842-1845
- https://doi.org/10.1103/physrevb.46.1842
Abstract
We present an ab initio molecular-dynamics (Car-Parrinello) study of Na adsorption on Si(111). For one-monolayer coverage the bulk-terminated surface does not reconstruct, in agreement with recent low-energy-electron-diffraction data. The equilibrium Na geometry largely confirms Northrup’s predictions with an albeit partially ionic bonding. Energy bands are in excellent agreement with angle-resolved photoemission. Temperature effects and metastable configurations on the 1×1 and 2×1 phases are discussed. For half-monolayer coverage, the 1×1 structure is predicted to be unstable.Keywords
This publication has 17 references indexed in Scilit:
- Sodium-induced 2×1→1×1 surface structural transition on Si(111)Physical Review B, 1992
- Surface electronic structure of K on Si(111)2×1 as a function of potassium coveragePhysical Review B, 1990
- Covalency in the adsorption of Na on Si(111)Physical Review B, 1990
- Surface electronic structure of submonolayer to full-monolayer coverages of alkali metals on GaAs(110): K and CsPhysical Review B, 1989
- Destabilization of the Si(111)-bonded chain structure upon Cs adsorptionPhysical Review B, 1989
- Metallization and Metal-Semiconductor InterfacesPublished by Springer Nature ,1989
- Adsorption of potassium on the ideal Si(111) surfacePhysical Review B, 1988
- Metallization of Silicon upon Potassium AdsorptionPhysical Review Letters, 1987
- Electronic structure of the alkali-metal overlayers on the π-bonded Si(111)2×1 surfaceSolid State Communications, 1986
- Surface states and dipoles on Si(111)1×1:NaJournal of Vacuum Science & Technology A, 1986