Table Of ContentEquilibrium Structure and
Properties of
Surfaces and Interfaces
NATO ASI Series
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Volume 30O-Equilibrium Structure and Properties of Surfaces and Interfaces
edited by A. Gonis and G. M. Stocks
Series B: Physics
Equilibrium Structure and
Properties of
Surfaces and Interfaces
Edited by
A. Gonis
Lawrence Uvermore National Laboratory
Uvermore. California
and
G. M. Stocks
Oak Ridge National Laboratory
Oak Ridge. Tennessee
Springer Science+Business Media, LLC
Proceedings of a NATD Advanced Study Institute on
Surfaces and Interfaces,
held August 18-30, 1991 ,
in Porto Carras, Greece
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Llbrary of Congress Cataloging-ln-Publlcatlon Data
Equilibrlum structure and propertles of surfaces and Interfaces !
edtted by A. Gonls and G.M. Stocks.
p. cm. -- (NATD ASI serles. Ser les B. Physlcs ; V. 300)
Proceedtngs of a NATD Advanced Study InstItute an Surfaces and
lnterfaces. held August 18-30. 1991. In Porto Carras. Greece.
"Publlshed In cooperatlon wlth NATD Sctenttflc Affalrs Dlvlslon."
rnc 1u des b I bIt ograph t ca 1 references and 1 ndex.
ISBN 978-1-4613-6499-3 ISBN 978-1-4615-3394-8 (eBook)
DOI 10.1007/978-1-4615-3394-8
1. Surfaces (PhYSICsl--Congresses. 2. ElectronIc structure-
-Congresses. 3. Surface chemlstry--Congresses. 1. Gonls.
AntonlOs. 1945- II. Stocks. G. M. . 1943- III. Serles.
OC173.4.S94E68 1992
530.4' 27--dc20 92-26764
CIP
Additional material to this book can be downloaded from http://extra.springer.com.
ISBN 978-1-4613-6499-3
©1992 Springer Science+Business Media New York
Softcover reprint of the hardcover 1st edition 1992
Originally published by Plenum Press, New York in 1992
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and was cosponsored by the
U. S. Department of Energy through Lawrence Livermore
National Laboratory
Oak Ridge National Laboratory
University of Kentucky Center for Computational Sciences
PREFACE
It is almost self-evident that surface and interface science, coupled with the
electronic structure of bulk materials, playa fundamental role in the understanding of
materials properties. If one is to have any hope of understanding such properties as
catalysis, microelectronic devices and contacts, wear, lubrication, resistance to corrosion,
ductility, creep, intragranular fracture, toughness and strength of steels, adhesion of
protective oxide scales, and the mechanical properties of ceramics, one must address a
rather complex problem involving a number of fundamental parameters: the atomic and
electronic structure, the energy and chemistry of surface and interface regions, diffusion
along and across interfaces, and the response of an interface to stress. The intense need to
gain an understanding of the properties of surfaces and interfaces is amply attested to by the
large number of conferences and workshops held on surface and interface science. Because
of this need, the fields of surface and interface science have been established in their own
right, although their development presently lags behind that of general materials science
associated with bulk, translationally invariant systems.
There are good reasons to expect this situation to change rather dramatically in the
next few years. Existing techniques for investigating surfaces and interfaces have reached
maturity and are increasingly being applied to systems of practical relevance. New
techniques are still being created, which drastically widen the scope of applicability of
surface and interface studies.
On the experimental side, new microscopies are bearing fruit. They include, with
atomic-scale resolution: scanning tunneling microscopy and its relatives (such as ballistic
electron emission microscopy, which can detect buried interfaces), and high-resolution
electron microscopy; on the scale of hundreds of Angstroms to microns: high-spatial
resolution secondary ion mass spectroscopy, analytical electron microscopy, low-energy
electron microscopy, and photoemission microscopy using synchrotron radiation. These
techniques are now providing structural and electronic information about surfaces and
interfaces at several complementary length scales which were previously inaccessible.
On the theoretical side, new approaches are generalizing established methods.
vii
Phenomenological theories for total-energy calculations, such as the effective medium
theory (EMT, which is based on first principles), the embedded atom method (EAM) and
the glue model have succeeded in solving very complex structural problems on the atomic
scale, including large surface reconstruction cells, alloy segregation at interfaces and grain
boundary structures. More sophisticated theories have been introduced for the calculation
of surface and interface electronic properties, in addition to existing methods based on
atomic clusters or on two-dimensionally periodic structures. An example is the real-space
multiple-scattering theory (RS-MST), which relaxes the requirements of two-dimensional
periodicity without imposing a finite-size cluster geometry.
In 1978, a NATO ASI on Electrons in Metals and at Metallic Surfaces took place in
which course some of the issues pertaining to the structure and properties of bulk materials,
ordered or disordered, and of surfaces were addressed. As is indicated in the previous
paragraphs much has taken place in the ensuing decade. Given the state of affairs described
above it was judged both timely and of great importance to convene an international
conference, of primarily tutorial nature, as an attempt to unify a number of seemingly
diverse aspects of the study of bulk, surface and interface properties. This study should be
viewed as a natural continuation of the NATO ASI just mentioned, although the emphasis
would now be placed primarily on the surface and interface aspects of metallic systems. At
the same time, semiconducting materials were also represented in order to bring about the
unifying aspects of this important field of inquiry. In particular, we aimed at a cohesive
exposition of:
1. Experimental detennination of surface and interface structure and properties. It is in
this part that experimental techniques such as LEED and scanning tunneling
microscopy along with the underlying physics are presented.
2. The determination of structural and electronic properties of surfaces and interfaces
within both semi-phenomenological and first-principles theoretical techniques.
Every attempt was made to assure continuity of presentations between theory and
experiment, with ample opportunity for questions and subsequent discussions. It is hoped
that the ASI and these proceedings will lead to a serious dialogue between groups of
experimental scientists and metallurgists on one hand and theoretical physicists on the other
which will hopefully continue long into the future.
In recent years, the meetings which have been held in the general area of surfaces
and interfaces have been addressed primarily to senior scientists and have not included a
tutorial aspect. One of the unique advantages of a NATO ASI in this area is its prescribed
tutorial character which invites participation by younger scientists such as post-doctoral
VIII
fellows and qualified nonspecialists. In addition, it affords senior scientists the opportunity
of presenting material at a level at which differences in concepts and language can be
bridged most effectively. Furthermore, this particular ASI would serve to bring about a
unified view of the physics and methods of study pertaining to bulk materials and to
surfaces and interfaces.
In order to ensure the smooth running and the overall success of the school we have
solicited the aid of four scientists with strong international reputation to act in the role of an
organizing committee. These scientists are: Dr. Michel Van Hove (US/Belgium), Prof. R.
W. Balluffi, (US), Dr. Paul Durham (UK), and Prof. 1. F. Van der Veen (Netherlands).
They, as well as the lecturers, accepted their respective tasks enthusiastically.
Scientists of eminent standing in their respective fields served as lecturers. Each
answered questions from the audience at the end of his/her presentation. A tentative list of
invited lecturers and of participants is provided in the last pages of this volume.
As directors of the ASI and as editors of the proceedings, we take this opportunity
to thank all those whose efforts contributed to the success of this endeavor. We greatly
appreciate the work of the invited speakers to produce lecture materials that were of tutorial
character, and of being present during the ASI to answer questions and hold discussions
with ASI participants. We also thank the participants for their attention and attendance.
Much is owed to the organizational capabilities of Mania Bessieri and her staff of the
Congress Center "Organization Idea" in Athens. They arranged every detail, from meeting
arriving participanL<; at the airport, transporting them to the hotel 140 km away, duplicating
and distributing material during the conference, and assuring a smooth departure of the
participants at the conclusion of the ASL In addition to funds obtained from NATO, we
greatfully aknowledge financial assistance from the US Department of Energy through
Lawrence Livermore National Laboratory and Oak Ridge National Laboratory, as well as
the US National Science Foundation through the University of Kentucky Center for
Computational Sciences. Finally, the staff at Plenum did an excellent job in bringing forth
the final product. We hope that these efforts have been well spent.
A. Gonis
G. M. Stocks
May 1992
,x
CONTENTS
INVITED PAPERS
X-Ray Scattering from Surfaces and Interfaces ............................................ .
R. A. Cowley
Scanning Tunnelin Microscopy......... ...... ..... ......... ..... .... ..... .... .......... ....... 29
Horst Niehus
Atomistic Structure of Internal Interfaces by High Resolution
Electron Microscopy...................................................................... 69
Manfred Ruhle
Atomistic Simulations of Surfaces and Interfaces............................................ 89
Stephen M. Foiles
Analytic Bond Order Potentials within Tight Binding Huckel
Theory ....................................................................................... 123
D. G. Pettifor and M. Aoki
Topological Theory of Line Defects on Crystal Surfaces, and
their Interactions with Bulk and Interfacial Defects .................................... 139
R. C. Pond and S. M. Casey
Theory of Electron States at Surfaces and Interfaces ......................................... 175
M. Schluter
Embedding for Surfaces and Interfaces ........................................................ 205
J. E. Ing1esfield
Low-Energy Electron Diffraction and Electron Holography:
Experimen t and Theory .................................................................... 231
M. A. Van Hove
Magnetic Phase Transitions at and Between Interfaces ...................................... 265
B. L. Gyorffy and C. Walden
Surface and Magnetic Effects in Core Level Photoemission ................................ 289
P. J. Durham
Ground State Results of Ferromagnetic Monolayers ......................................... 297
Stefan BIugel
xi
CONTRIBUTED PAPERS
Quasielastic Neutron Scattering Study of Rotational Diffusion
of Methane Adsorbed on MG0(100) ..................................................... 305
J. M. Gay, D. Degenhardt, P. Stocker, and H. J. Lauter
Low Energy Ion Scattering at Extremely Low Ion Doses .................................... 309
R. G. van Welzenis, R. H. Bergmans, J. H. Meulman,
A. C. Kruseman, and H. H. Brongersma
X-Ray Photoelectron Diffraction Study of a High-Temperature
Surface Phase Transition on Ge(111) .................................................... 315
T. T. Tran, D. J. Friedman, Y. J. Kim, S. Thevuthasan.
G. S. Herman. and C. S. Fadley
X-Ray and Light Scattering studies of Electrode Surfaces
and Interfaces ............................................................................... 319
C. A. Melendres
Point to Point Resolution in Scanning Auger Electron
Spectroscopy at High Primary Beam Energies
for Surface and Interface Analysis ....................................................... 329
A. G. Nassiopoulos and N. M. Glezos
Surface Related Electronic States on Cleaved HgSe and
CdSe Surfaces as Observed by Means of Photoemission
Yield Spectroscopy ........................................................................ 337
B. J. Kowalski, A. Sarem, and B. A. Orlowski
Volume and Interfacial Properties of MetalJRare Earth
Oxide/Metal Structures .................................................................... 341
Tadeus Wiktorczyk
Excitation Spectra of Adsorbates on Dielectric Surfaces ..................................... 347
Constantine Mavroyannis
Corona Polarization Effects on Polymer Surfaces ............................................ 353
J. N. Marat-Mendes, Maria Raposo,
and Paulo-Antonio Ribeiro
The Real-Space Multiple-Scattering Theory: A First-Principles
Method for the Computation of the Electronic Structure of
Extended Defects ............................ , .............................................. 361
Erik C. Sowa, A. Gonis, and X. -G. Zhang
Index .............................................................................................................................. 367
XII
