Theory of the “Honeycomb Chain-Channel” Reconstruction of <span class="aps-inline-formula"><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><mi mathvariant="italic">M</mi><mi>/</mi><mi>Si</mi><mo>(</mo><mn>111</mn><mo>)</mo></math></span>- <span class="aps-inline-formula"><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><mo>(</mo><mn>3</mn><mo>×</mo><mn>1</mn><mo>)</mo></math></span>

Steven C. Erwin; Hanno H. Weitering

doi:10.1103/PhysRevLett.81.2296

Theory of the “Honeycomb Chain-Channel” Reconstruction of $M / Si (111)$ - $(3 \times 1)$

Steven C. Erwin and Hanno H. Weitering

Phys. Rev. Lett. 81, 2296 – Published 14 September 1998

Abstract

First-principles electronic-structure methods are used to study a structural model for $Ag / Si (111)$ - $(3 \times 1)$ , 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.

Received 4 May 1998

DOI:https://doi.org/10.1103/PhysRevLett.81.2296

Authors & Affiliations

Steven C. Erwin

Complex Systems Theory Branch, Naval Research Laboratory, Washington, D.C. 20375

Hanno H. Weitering

Department of Physics and Astronomy, The University of Tennessee, Knoxville, Tennessee 37996, and Solid State Division, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831