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The Scanning Tunneling Microscopy of Adsorbed Molecules on Semiconductors: Some Theoretical Answers to the Experimental Observations Read chapter Read first chapter

2014 | OriginalPaper | Chapter

3. Investigating Complex Surface Phenomena Using Density Functional Theory

Author : Raghani Pushpa

Published in: Practical Aspects of Computational Chemistry III

Publisher: Springer US

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Abstract

Surfaces of some materials exhibit vastly different structure than the bulk-truncated atomic structure due to the reduced surface atomic coordination that leads to surface dangling bonds and/or surface stress. In order to relieve the stress, partial dislocation networks are formed on some surfaces, changing the surface periodicity to tens or hundreds of nanometers. By using Pt(111) and Ag/Ag/Pt(111) surface reconstructions as examples, we demonstrate how such large length scale pattern formation can be investigated using “classical” models parameterized within density functional theory. We then present an example of determining the magnetic state of ultrathin films on semimetallic substrates. It is possible that such magnetic films also get reconstructed due to the mismatch in lattice spacing between the film and the substrate. Although the pattern formation on magnetic films can be studied using similar type of models, determining the magnetic state of such superstructures requires further modeling efforts.

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previous chapter Models of the Interfaces in Superhard TiN-Based Heterostructures and Nanocomposites from First-Principles
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Metadata
Title
Investigating Complex Surface Phenomena Using Density Functional Theory
Author
Raghani Pushpa
Copyright Year
2014
Publisher
Springer US
Book
Practical Aspects of Computational Chemistry III

Print ISBN: 978-1-4899-7444-0

Electronic ISBN: 978-1-4899-7445-7

Copyright Year: 2014

DOI
https://doi.org/10.1007/978-1-4899-7445-7_3

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