Theory of the "honeycomb chain-channel" reconstruction of Si(111)3x1

Preprint

30 July 1998

preprint
Published by arXiv in arXiv

Abstract

First-principles electronic-structure methods are used to study a structural model for Ag/Si(111)3x1 recently proposed on the basis of transmission electron diffraction data. The fully relaxed geometry for this model is far more energetically favorable than any previously proposed, partly due to the unusual formation of a Si double bond in the surface layer. The calculated electronic properties of this model are in complete agreement with data from angle-resolved photoemission and scanning tunneling microscopy.

Keywords

ELECTRONIC PROPERTIES
ELECTRONIC STRUCTURE
STRUCTURE METHODS
HONEYCOMB CHAIN
SURFACE LAYER
ENERGETICALLY
CHAIN CHANNEL
3X1

All Related Versions

Version 1, 1998-07-30, ArXiv
Version 2, 1998-07-31, ArXiv
Published version: Physical Review Letters, 81 (11), 2296.

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