Zelek S. Herman, Robert F. Kirchner, et al.
Inorganic Chemistry
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 Northrups 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. © 1992 The American Physical Society.
Zelek S. Herman, Robert F. Kirchner, et al.
Inorganic Chemistry
J.K. Gimzewski, T.A. Jung, et al.
Surface Science
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Journal of Polymer Science Part A: Polymer Chemistry
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